 Entering Gaussian System, Link 0=g09
 Input=val_RR_Cis_Neu_CuCl_2.com
 Output=val_RR_Cis_Neu_CuCl_2.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-31619.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=     31621.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                 2-Aug-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=
 PCM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Mon Aug  2 19:01:13 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 ------------------------------------
 Val_RR_Cis_Neu_CuCl_2 from SS config
 ------------------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                     2.95978   0.20346  -0.64046 
 C                     3.73449  -1.11899  -0.85534 
 C                     5.17875  -1.04115  -0.37153 
 H                     5.67886  -0.1429   -0.7233 
 H                     5.73114  -1.88996  -0.75849 
 H                     5.25346  -1.09336   0.71105 
 C                     3.02651  -2.33748  -0.27293 
 H                     2.02054  -2.4678   -0.65792 
 H                     2.96838  -2.28644   0.81124 
 H                     3.58518  -3.23155  -0.52762 
 C                     2.70329   0.5205    0.81944 
 O                     1.58755   0.4879    1.29594 
 N                     1.65571   0.18847  -1.32966 
 H                     1.562     1.01173  -1.90543 
 H                     1.60169  -0.60175  -1.95299 
 Cu                    0.06725   0.31582  -0.01949 
 H                    -3.89802  -0.52874  -1.93082 
 H                    -3.40083   1.63907  -0.74323 
 H                    -4.34192   1.06913   0.62693 
 C                    -4.20825   0.97512  -0.44772 
 C                    -3.95473  -0.47555  -0.84584 
 H                    -5.25419  -1.35791   0.65874 
 C                    -5.09672  -1.38723  -0.41275 
 H                    -4.91214  -2.41704  -0.70394 
 O                    -3.14575  -1.17596   1.91103 
 C                    -2.57023  -0.97906  -0.38251 
 H                    -5.11556   1.33224  -0.92263 
 N                    -1.46842  -0.3958   -1.17428 
 C                    -2.26036  -0.73203   1.07387 
 O                    -1.23971  -0.18234   1.44183 
 H                    -2.87144  -1.00567   2.81669 
 H                    -6.01342  -1.06378  -0.89522 
 Cl                   -0.38319   2.69554  -0.34314 
 H                     3.76821  -1.22168  -1.93743 
 H                     3.56543   1.0096   -1.04024 
 O                     3.69999   0.83998   1.59309 
 H                     4.53977   0.8879    1.13512 
 H                    -2.53735  -2.05745  -0.50402 
 H                    -1.17737  -1.05718  -1.87619 
 H                    -1.79101   0.41992  -1.67452 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     40 NQM=       40 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          12           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           0           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          12          16          14           1           1          63           1           1           1          12
 AtmWgt=  12.0000000  15.9949146  14.0030740   1.0078250   1.0078250  62.9295992   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           0           2           1           1           3           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   2.0440000   0.0000000   0.0000000 -22.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.4037610   2.7928460   2.7928460   2.2233000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   6.0000000   8.0000000   7.0000000   1.0000000   1.0000000  29.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=          12           1          12           1          16          12           1          14          12          16
 AtmWgt=  12.0000000   1.0078250  12.0000000   1.0078250  15.9949146  12.0000000   1.0078250  14.0030740  12.0000000  15.9949146
 NucSpn=           0           1           0           1           0           0           1           2           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.4037610   0.0000000   0.0000000
 AtZNuc=   6.0000000   1.0000000   6.0000000   1.0000000   8.0000000   6.0000000   1.0000000   7.0000000   6.0000000   8.0000000

  Atom        31          32          33          34          35          36          37          38          39          40
 IAtWgt=           1           1          35           1           1          16           1           1           1           1
 AtmWgt=   1.0078250   1.0078250  34.9688527   1.0078250   1.0078250  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           3           1           1           0           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.8218740   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000  17.0000000   1.0000000   1.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Mon Aug  2 19:01:13 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5477         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.5158         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.4751         calculate D2E/DX2 analytically  !
 ! R4    R(1,35)                 1.0847         calculate D2E/DX2 analytically  !
 ! R5    R(2,3)                  1.5251         calculate D2E/DX2 analytically  !
 ! R6    R(2,7)                  1.5248         calculate D2E/DX2 analytically  !
 ! R7    R(2,34)                 1.0875         calculate D2E/DX2 analytically  !
 ! R8    R(3,4)                  1.0866         calculate D2E/DX2 analytically  !
 ! R9    R(3,5)                  1.0841         calculate D2E/DX2 analytically  !
 ! R10   R(3,6)                  1.0864         calculate D2E/DX2 analytically  !
 ! R11   R(7,8)                  1.085          calculate D2E/DX2 analytically  !
 ! R12   R(7,9)                  1.0869         calculate D2E/DX2 analytically  !
 ! R13   R(7,10)                 1.0846         calculate D2E/DX2 analytically  !
 ! R14   R(11,12)                1.2137         calculate D2E/DX2 analytically  !
 ! R15   R(11,36)                1.3016         calculate D2E/DX2 analytically  !
 ! R16   R(12,16)                2.0177         calculate D2E/DX2 analytically  !
 ! R17   R(13,14)                1.009          calculate D2E/DX2 analytically  !
 ! R18   R(13,15)                1.0079         calculate D2E/DX2 analytically  !
 ! R19   R(13,16)                2.063          calculate D2E/DX2 analytically  !
 ! R20   R(16,28)                2.049          calculate D2E/DX2 analytically  !
 ! R21   R(16,30)                2.0228         calculate D2E/DX2 analytically  !
 ! R22   R(16,33)                2.4435         calculate D2E/DX2 analytically  !
 ! R23   R(17,21)                1.0878         calculate D2E/DX2 analytically  !
 ! R24   R(18,20)                1.0863         calculate D2E/DX2 analytically  !
 ! R25   R(19,20)                1.087          calculate D2E/DX2 analytically  !
 ! R26   R(20,21)                1.5255         calculate D2E/DX2 analytically  !
 ! R27   R(20,27)                1.0846         calculate D2E/DX2 analytically  !
 ! R28   R(21,23)                1.5241         calculate D2E/DX2 analytically  !
 ! R29   R(21,26)                1.5444         calculate D2E/DX2 analytically  !
 ! R30   R(22,23)                1.0834         calculate D2E/DX2 analytically  !
 ! R31   R(23,24)                1.086          calculate D2E/DX2 analytically  !
 ! R32   R(23,32)                1.0852         calculate D2E/DX2 analytically  !
 ! R33   R(25,29)                1.2969         calculate D2E/DX2 analytically  !
 ! R34   R(25,31)                0.9615         calculate D2E/DX2 analytically  !
 ! R35   R(26,28)                1.4768         calculate D2E/DX2 analytically  !
 ! R36   R(26,29)                1.5093         calculate D2E/DX2 analytically  !
 ! R37   R(26,38)                1.0857         calculate D2E/DX2 analytically  !
 ! R38   R(28,39)                1.0074         calculate D2E/DX2 analytically  !
 ! R39   R(28,40)                1.0098         calculate D2E/DX2 analytically  !
 ! R40   R(29,30)                1.2163         calculate D2E/DX2 analytically  !
 ! R41   R(36,37)                0.9577         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             113.3996         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             111.6533         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,35)             107.7214         calculate D2E/DX2 analytically  !
 ! A4    A(11,1,13)            107.6098         calculate D2E/DX2 analytically  !
 ! A5    A(11,1,35)            107.0989         calculate D2E/DX2 analytically  !
 ! A6    A(13,1,35)            109.2079         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,3)              112.7289         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,7)              113.414          calculate D2E/DX2 analytically  !
 ! A9    A(1,2,34)             103.5538         calculate D2E/DX2 analytically  !
 ! A10   A(3,2,7)              111.0574         calculate D2E/DX2 analytically  !
 ! A11   A(3,2,34)             106.9244         calculate D2E/DX2 analytically  !
 ! A12   A(7,2,34)             108.6022         calculate D2E/DX2 analytically  !
 ! A13   A(2,3,4)              112.0456         calculate D2E/DX2 analytically  !
 ! A14   A(2,3,5)              109.2272         calculate D2E/DX2 analytically  !
 ! A15   A(2,3,6)              112.2582         calculate D2E/DX2 analytically  !
 ! A16   A(4,3,5)              107.2875         calculate D2E/DX2 analytically  !
 ! A17   A(4,3,6)              109.3092         calculate D2E/DX2 analytically  !
 ! A18   A(5,3,6)              106.4394         calculate D2E/DX2 analytically  !
 ! A19   A(2,7,8)              113.0134         calculate D2E/DX2 analytically  !
 ! A20   A(2,7,9)              111.6098         calculate D2E/DX2 analytically  !
 ! A21   A(2,7,10)             109.261          calculate D2E/DX2 analytically  !
 ! A22   A(8,7,9)              108.0584         calculate D2E/DX2 analytically  !
 ! A23   A(8,7,10)             107.1728         calculate D2E/DX2 analytically  !
 ! A24   A(9,7,10)             107.4865         calculate D2E/DX2 analytically  !
 ! A25   A(1,11,12)            121.876          calculate D2E/DX2 analytically  !
 ! A26   A(1,11,36)            119.6205         calculate D2E/DX2 analytically  !
 ! A27   A(12,11,36)           118.5034         calculate D2E/DX2 analytically  !
 ! A28   A(11,12,16)           116.0401         calculate D2E/DX2 analytically  !
 ! A29   A(1,13,14)            109.9036         calculate D2E/DX2 analytically  !
 ! A30   A(1,13,15)            110.139          calculate D2E/DX2 analytically  !
 ! A31   A(1,13,16)            112.5421         calculate D2E/DX2 analytically  !
 ! A32   A(14,13,15)           106.3688         calculate D2E/DX2 analytically  !
 ! A33   A(14,13,16)           103.9176         calculate D2E/DX2 analytically  !
 ! A34   A(15,13,16)           113.5707         calculate D2E/DX2 analytically  !
 ! A35   A(12,16,13)            80.7433         calculate D2E/DX2 analytically  !
 ! A36   A(12,16,28)           164.1044         calculate D2E/DX2 analytically  !
 ! A37   A(12,16,30)            92.1121         calculate D2E/DX2 analytically  !
 ! A38   A(12,16,33)            98.1744         calculate D2E/DX2 analytically  !
 ! A39   A(13,16,28)           101.4036         calculate D2E/DX2 analytically  !
 ! A40   A(13,16,30)           160.2343         calculate D2E/DX2 analytically  !
 ! A41   A(13,16,33)            96.773          calculate D2E/DX2 analytically  !
 ! A42   A(28,16,30)            80.6406         calculate D2E/DX2 analytically  !
 ! A43   A(28,16,33)            97.2056         calculate D2E/DX2 analytically  !
 ! A44   A(30,16,33)           102.499          calculate D2E/DX2 analytically  !
 ! A45   A(18,20,19)           107.9072         calculate D2E/DX2 analytically  !
 ! A46   A(18,20,21)           112.7487         calculate D2E/DX2 analytically  !
 ! A47   A(18,20,27)           107.5432         calculate D2E/DX2 analytically  !
 ! A48   A(19,20,21)           111.1425         calculate D2E/DX2 analytically  !
 ! A49   A(19,20,27)           107.5509         calculate D2E/DX2 analytically  !
 ! A50   A(21,20,27)           109.7468         calculate D2E/DX2 analytically  !
 ! A51   A(17,21,20)           108.389          calculate D2E/DX2 analytically  !
 ! A52   A(17,21,23)           107.0528         calculate D2E/DX2 analytically  !
 ! A53   A(17,21,26)           103.6838         calculate D2E/DX2 analytically  !
 ! A54   A(20,21,23)           111.7248         calculate D2E/DX2 analytically  !
 ! A55   A(20,21,26)           112.3782         calculate D2E/DX2 analytically  !
 ! A56   A(23,21,26)           113.0452         calculate D2E/DX2 analytically  !
 ! A57   A(21,23,22)           111.9477         calculate D2E/DX2 analytically  !
 ! A58   A(21,23,24)           111.3269         calculate D2E/DX2 analytically  !
 ! A59   A(21,23,32)           109.1663         calculate D2E/DX2 analytically  !
 ! A60   A(22,23,24)           108.3943         calculate D2E/DX2 analytically  !
 ! A61   A(22,23,32)           107.9895         calculate D2E/DX2 analytically  !
 ! A62   A(24,23,32)           107.8781         calculate D2E/DX2 analytically  !
 ! A63   A(29,25,31)           110.6486         calculate D2E/DX2 analytically  !
 ! A64   A(21,26,28)           112.2858         calculate D2E/DX2 analytically  !
 ! A65   A(21,26,29)           114.846          calculate D2E/DX2 analytically  !
 ! A66   A(21,26,38)           108.5058         calculate D2E/DX2 analytically  !
 ! A67   A(28,26,29)           107.4283         calculate D2E/DX2 analytically  !
 ! A68   A(28,26,38)           108.04           calculate D2E/DX2 analytically  !
 ! A69   A(29,26,38)           105.3272         calculate D2E/DX2 analytically  !
 ! A70   A(16,28,26)           113.2138         calculate D2E/DX2 analytically  !
 ! A71   A(16,28,39)           113.8395         calculate D2E/DX2 analytically  !
 ! A72   A(16,28,40)           103.7727         calculate D2E/DX2 analytically  !
 ! A73   A(26,28,39)           109.2578         calculate D2E/DX2 analytically  !
 ! A74   A(26,28,40)           110.2597         calculate D2E/DX2 analytically  !
 ! A75   A(39,28,40)           106.1102         calculate D2E/DX2 analytically  !
 ! A76   A(25,29,26)           115.258          calculate D2E/DX2 analytically  !
 ! A77   A(25,29,30)           122.1634         calculate D2E/DX2 analytically  !
 ! A78   A(26,29,30)           122.5594         calculate D2E/DX2 analytically  !
 ! A79   A(16,30,29)           115.7816         calculate D2E/DX2 analytically  !
 ! A80   A(11,36,37)           113.5477         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)           -68.5604         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)            58.7337         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,34)          176.2479         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)           169.6725         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -63.0334         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,34)           54.4809         calculate D2E/DX2 analytically  !
 ! D7    D(35,1,2,3)            49.7735         calculate D2E/DX2 analytically  !
 ! D8    D(35,1,2,7)           177.0676         calculate D2E/DX2 analytically  !
 ! D9    D(35,1,2,34)          -65.4181         calculate D2E/DX2 analytically  !
 ! D10   D(2,1,11,12)         -111.2144         calculate D2E/DX2 analytically  !
 ! D11   D(2,1,11,36)           68.8899         calculate D2E/DX2 analytically  !
 ! D12   D(13,1,11,12)          12.7842         calculate D2E/DX2 analytically  !
 ! D13   D(13,1,11,36)        -167.1114         calculate D2E/DX2 analytically  !
 ! D14   D(35,1,11,12)         130.0923         calculate D2E/DX2 analytically  !
 ! D15   D(35,1,11,36)         -49.8033         calculate D2E/DX2 analytically  !
 ! D16   D(2,1,13,14)         -128.0677         calculate D2E/DX2 analytically  !
 ! D17   D(2,1,13,15)          -11.1945         calculate D2E/DX2 analytically  !
 ! D18   D(2,1,13,16)          116.6391         calculate D2E/DX2 analytically  !
 ! D19   D(11,1,13,14)         106.8807         calculate D2E/DX2 analytically  !
 ! D20   D(11,1,13,15)        -136.2461         calculate D2E/DX2 analytically  !
 ! D21   D(11,1,13,16)          -8.4125         calculate D2E/DX2 analytically  !
 ! D22   D(35,1,13,14)          -9.0475         calculate D2E/DX2 analytically  !
 ! D23   D(35,1,13,15)         107.8257         calculate D2E/DX2 analytically  !
 ! D24   D(35,1,13,16)        -124.3407         calculate D2E/DX2 analytically  !
 ! D25   D(1,2,3,4)            -47.6368         calculate D2E/DX2 analytically  !
 ! D26   D(1,2,3,5)           -166.3733         calculate D2E/DX2 analytically  !
 ! D27   D(1,2,3,6)             75.8133         calculate D2E/DX2 analytically  !
 ! D28   D(7,2,3,4)           -176.168          calculate D2E/DX2 analytically  !
 ! D29   D(7,2,3,5)             65.0955         calculate D2E/DX2 analytically  !
 ! D30   D(7,2,3,6)            -52.718          calculate D2E/DX2 analytically  !
 ! D31   D(34,2,3,4)            65.5082         calculate D2E/DX2 analytically  !
 ! D32   D(34,2,3,5)           -53.2283         calculate D2E/DX2 analytically  !
 ! D33   D(34,2,3,6)          -171.0418         calculate D2E/DX2 analytically  !
 ! D34   D(1,2,7,8)             56.3868         calculate D2E/DX2 analytically  !
 ! D35   D(1,2,7,9)            -65.6529         calculate D2E/DX2 analytically  !
 ! D36   D(1,2,7,10)           175.6108         calculate D2E/DX2 analytically  !
 ! D37   D(3,2,7,8)           -175.4509         calculate D2E/DX2 analytically  !
 ! D38   D(3,2,7,9)             62.5095         calculate D2E/DX2 analytically  !
 ! D39   D(3,2,7,10)           -56.2268         calculate D2E/DX2 analytically  !
 ! D40   D(34,2,7,8)           -58.146          calculate D2E/DX2 analytically  !
 ! D41   D(34,2,7,9)           179.8143         calculate D2E/DX2 analytically  !
 ! D42   D(34,2,7,10)           61.0781         calculate D2E/DX2 analytically  !
 ! D43   D(1,11,12,16)         -10.5601         calculate D2E/DX2 analytically  !
 ! D44   D(36,11,12,16)        169.3367         calculate D2E/DX2 analytically  !
 ! D45   D(1,11,36,37)           2.8843         calculate D2E/DX2 analytically  !
 ! D46   D(12,11,36,37)       -177.0149         calculate D2E/DX2 analytically  !
 ! D47   D(11,12,16,13)          3.7229         calculate D2E/DX2 analytically  !
 ! D48   D(11,12,16,28)        102.8786         calculate D2E/DX2 analytically  !
 ! D49   D(11,12,16,30)        165.1893         calculate D2E/DX2 analytically  !
 ! D50   D(11,12,16,33)        -91.8613         calculate D2E/DX2 analytically  !
 ! D51   D(1,13,16,12)           3.4435         calculate D2E/DX2 analytically  !
 ! D52   D(1,13,16,28)        -160.5443         calculate D2E/DX2 analytically  !
 ! D53   D(1,13,16,30)         -66.4889         calculate D2E/DX2 analytically  !
 ! D54   D(1,13,16,33)         100.6658         calculate D2E/DX2 analytically  !
 ! D55   D(14,13,16,12)       -115.4121         calculate D2E/DX2 analytically  !
 ! D56   D(14,13,16,28)         80.6001         calculate D2E/DX2 analytically  !
 ! D57   D(14,13,16,30)        174.6555         calculate D2E/DX2 analytically  !
 ! D58   D(14,13,16,33)        -18.1898         calculate D2E/DX2 analytically  !
 ! D59   D(15,13,16,12)        129.4447         calculate D2E/DX2 analytically  !
 ! D60   D(15,13,16,28)        -34.5431         calculate D2E/DX2 analytically  !
 ! D61   D(15,13,16,30)         59.5123         calculate D2E/DX2 analytically  !
 ! D62   D(15,13,16,33)       -133.333          calculate D2E/DX2 analytically  !
 ! D63   D(12,16,28,26)         58.1572         calculate D2E/DX2 analytically  !
 ! D64   D(12,16,28,39)        -67.4244         calculate D2E/DX2 analytically  !
 ! D65   D(12,16,28,40)        177.6993         calculate D2E/DX2 analytically  !
 ! D66   D(13,16,28,26)        154.423          calculate D2E/DX2 analytically  !
 ! D67   D(13,16,28,39)         28.8414         calculate D2E/DX2 analytically  !
 ! D68   D(13,16,28,40)        -86.035          calculate D2E/DX2 analytically  !
 ! D69   D(30,16,28,26)         -5.5856         calculate D2E/DX2 analytically  !
 ! D70   D(30,16,28,39)       -131.1672         calculate D2E/DX2 analytically  !
 ! D71   D(30,16,28,40)        113.9564         calculate D2E/DX2 analytically  !
 ! D72   D(33,16,28,26)       -107.1372         calculate D2E/DX2 analytically  !
 ! D73   D(33,16,28,39)        127.2812         calculate D2E/DX2 analytically  !
 ! D74   D(33,16,28,40)         12.4048         calculate D2E/DX2 analytically  !
 ! D75   D(12,16,30,29)       -161.2385         calculate D2E/DX2 analytically  !
 ! D76   D(13,16,30,29)        -93.1614         calculate D2E/DX2 analytically  !
 ! D77   D(28,16,30,29)          4.5328         calculate D2E/DX2 analytically  !
 ! D78   D(33,16,30,29)         99.9077         calculate D2E/DX2 analytically  !
 ! D79   D(18,20,21,17)        -62.6398         calculate D2E/DX2 analytically  !
 ! D80   D(18,20,21,23)        179.642          calculate D2E/DX2 analytically  !
 ! D81   D(18,20,21,26)         51.3436         calculate D2E/DX2 analytically  !
 ! D82   D(19,20,21,17)        176.0528         calculate D2E/DX2 analytically  !
 ! D83   D(19,20,21,23)         58.3346         calculate D2E/DX2 analytically  !
 ! D84   D(19,20,21,26)        -69.9639         calculate D2E/DX2 analytically  !
 ! D85   D(27,20,21,17)         57.2144         calculate D2E/DX2 analytically  !
 ! D86   D(27,20,21,23)        -60.5038         calculate D2E/DX2 analytically  !
 ! D87   D(27,20,21,26)        171.1977         calculate D2E/DX2 analytically  !
 ! D88   D(17,21,23,22)       -177.3183         calculate D2E/DX2 analytically  !
 ! D89   D(17,21,23,24)         61.1782         calculate D2E/DX2 analytically  !
 ! D90   D(17,21,23,32)        -57.8083         calculate D2E/DX2 analytically  !
 ! D91   D(20,21,23,22)        -58.801          calculate D2E/DX2 analytically  !
 ! D92   D(20,21,23,24)        179.6955         calculate D2E/DX2 analytically  !
 ! D93   D(20,21,23,32)         60.709          calculate D2E/DX2 analytically  !
 ! D94   D(26,21,23,22)         69.1417         calculate D2E/DX2 analytically  !
 ! D95   D(26,21,23,24)        -52.3618         calculate D2E/DX2 analytically  !
 ! D96   D(26,21,23,32)       -171.3482         calculate D2E/DX2 analytically  !
 ! D97   D(17,21,26,28)         44.2438         calculate D2E/DX2 analytically  !
 ! D98   D(17,21,26,29)        167.3697         calculate D2E/DX2 analytically  !
 ! D99   D(17,21,26,38)        -75.1038         calculate D2E/DX2 analytically  !
 ! D100  D(20,21,26,28)        -72.5879         calculate D2E/DX2 analytically  !
 ! D101  D(20,21,26,29)         50.538          calculate D2E/DX2 analytically  !
 ! D102  D(20,21,26,38)        168.0646         calculate D2E/DX2 analytically  !
 ! D103  D(23,21,26,28)        159.811          calculate D2E/DX2 analytically  !
 ! D104  D(23,21,26,29)        -77.0631         calculate D2E/DX2 analytically  !
 ! D105  D(23,21,26,38)         40.4634         calculate D2E/DX2 analytically  !
 ! D106  D(31,25,29,26)        178.4232         calculate D2E/DX2 analytically  !
 ! D107  D(31,25,29,30)         -0.0239         calculate D2E/DX2 analytically  !
 ! D108  D(21,26,28,16)        132.8456         calculate D2E/DX2 analytically  !
 ! D109  D(21,26,28,39)        -99.1526         calculate D2E/DX2 analytically  !
 ! D110  D(21,26,28,40)         17.0964         calculate D2E/DX2 analytically  !
 ! D111  D(29,26,28,16)          5.6449         calculate D2E/DX2 analytically  !
 ! D112  D(29,26,28,39)        133.6466         calculate D2E/DX2 analytically  !
 ! D113  D(29,26,28,40)       -110.1043         calculate D2E/DX2 analytically  !
 ! D114  D(38,26,28,16)       -107.5348         calculate D2E/DX2 analytically  !
 ! D115  D(38,26,28,39)         20.467          calculate D2E/DX2 analytically  !
 ! D116  D(38,26,28,40)        136.716          calculate D2E/DX2 analytically  !
 ! D117  D(21,26,29,25)         53.6811         calculate D2E/DX2 analytically  !
 ! D118  D(21,26,29,30)       -127.8786         calculate D2E/DX2 analytically  !
 ! D119  D(28,26,29,25)        179.3695         calculate D2E/DX2 analytically  !
 ! D120  D(28,26,29,30)         -2.1902         calculate D2E/DX2 analytically  !
 ! D121  D(38,26,29,25)        -65.6322         calculate D2E/DX2 analytically  !
 ! D122  D(38,26,29,30)        112.8081         calculate D2E/DX2 analytically  !
 ! D123  D(25,29,30,16)        175.8057         calculate D2E/DX2 analytically  !
 ! D124  D(26,29,30,16)         -2.528          calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    240 maximum allowed number of steps=    240.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Aug  2 19:01:13 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.959780    0.203464   -0.640464
      2          6           0        3.734491   -1.118991   -0.855338
      3          6           0        5.178746   -1.041147   -0.371530
      4          1           0        5.678855   -0.142898   -0.723297
      5          1           0        5.731140   -1.889964   -0.758492
      6          1           0        5.253462   -1.093359    0.711053
      7          6           0        3.026509   -2.337479   -0.272934
      8          1           0        2.020539   -2.467801   -0.657917
      9          1           0        2.968380   -2.286440    0.811241
     10          1           0        3.585184   -3.231552   -0.527619
     11          6           0        2.703287    0.520495    0.819438
     12          8           0        1.587549    0.487898    1.295943
     13          7           0        1.655708    0.188472   -1.329662
     14          1           0        1.561998    1.011734   -1.905432
     15          1           0        1.601690   -0.601750   -1.952990
     16         29           0        0.067246    0.315816   -0.019493
     17          1           0       -3.898018   -0.528741   -1.930816
     18          1           0       -3.400830    1.639066   -0.743229
     19          1           0       -4.341922    1.069135    0.626930
     20          6           0       -4.208252    0.975120   -0.447720
     21          6           0       -3.954733   -0.475553   -0.845840
     22          1           0       -5.254194   -1.357911    0.658739
     23          6           0       -5.096719   -1.387231   -0.412753
     24          1           0       -4.912141   -2.417035   -0.703942
     25          8           0       -3.145753   -1.175959    1.911032
     26          6           0       -2.570228   -0.979058   -0.382510
     27          1           0       -5.115560    1.332237   -0.922632
     28          7           0       -1.468421   -0.395803   -1.174283
     29          6           0       -2.260359   -0.732033    1.073872
     30          8           0       -1.239714   -0.182339    1.441831
     31          1           0       -2.871435   -1.005672    2.816687
     32          1           0       -6.013416   -1.063781   -0.895219
     33         17           0       -0.383193    2.695538   -0.343142
     34          1           0        3.768212   -1.221675   -1.937430
     35          1           0        3.565432    1.009598   -1.040237
     36          8           0        3.699993    0.839978    1.593094
     37          1           0        4.539771    0.887899    1.135123
     38          1           0       -2.537352   -2.057452   -0.504015
     39          1           0       -1.177370   -1.057177   -1.876188
     40          1           0       -1.791014    0.419917   -1.674516
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547655   0.000000
     3  C    2.558357   1.525124   0.000000
     4  H    2.742298   2.179620   1.086600   0.000000
     5  H    3.475170   2.142519   1.084144   1.748203   0.000000
     6  H    2.961305   2.182089   1.086414   1.772483   1.738482
     7  C    2.568253   1.524843   2.514423   3.471880   2.784073
     8  H    2.831631   2.189953   3.477302   4.335058   3.756670
     9  H    2.882212   2.174247   2.799182   3.781039   3.202202
    10  H    3.493308   2.143037   2.713241   3.736513   2.541316
    11  C    1.515787   2.560502   3.159909   3.416742   4.179482
    12  O    2.390312   3.437944   4.244425   4.605868   5.200411
    13  N    1.475067   2.501156   3.852503   4.082058   4.610345
    14  H    2.051156   3.219070   4.432611   4.436117   5.207405
    15  H    2.053169   2.453817   3.935659   4.283219   4.487614
    16  Cu   2.960571   4.025667   5.300256   5.674144   6.123012
    17  H    7.016447   7.730475   9.223968   9.660408   9.795303
    18  H    6.521417   7.650637   8.996156   9.252917   9.790156
    19  H    7.461268   8.497850   9.802721  10.183718  10.589723
    20  C    7.212024   8.224270   9.601399   9.953933  10.348758
    21  C    6.950808   7.716104   9.163258   9.640109   9.788990
    22  H    8.461394   9.118441  10.488471  11.086832  11.089147
    23  C    8.215190   8.846361  10.281374  10.851626  10.845036
    24  H    8.296878   8.744832  10.189679  10.832418  10.656463
    25  O    6.759473   7.415781   8.632818   9.267179   9.297064
    26  C    5.660909   6.323973   7.749231   8.298353   8.359654
    27  H    8.158729   9.183488  10.578724  10.896566  11.316378
    28  N    4.500339   5.262606   6.726493   7.165954   7.364718
    29  C    5.573505   6.309502   7.584525   8.161373   8.280243
    30  O    4.703248   5.558509   6.724765   7.249547   7.506678
    31  H    6.885998   7.558761   8.658603   9.294263   9.357787
    32  H    9.065818   9.748145  11.204430  11.729739  11.774373
    33  Cl   4.180227   5.636337   6.700656   6.704451   7.654045
    34  H    2.089666   1.087476   2.115240   2.507675   2.385286
    35  H    1.084659   2.143282   2.693605   2.428015   3.630032
    36  O    2.437590   3.135852   3.095980   3.201188   4.136194
    37  H    2.473365   2.939051   2.529725   2.411178   3.566744
    38  H    5.945487   6.351390   7.783868   8.439174   8.274102
    39  H    4.498026   5.017204   6.531804   7.012338   7.047715
    40  H    4.866843   5.794005   7.239478   7.551193   7.921960
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.734115   0.000000
     8  H    3.770273   1.084975   0.000000
     9  H    2.579744   1.086931   1.757760   0.000000
    10  H    2.981498   1.084596   1.745969   1.751065   0.000000
    11  C    3.019878   3.076648   3.402739   2.819437   4.082911
    12  O    4.035020   3.537617   3.569483   3.136651   4.598938
    13  N    4.330294   3.062058   2.764078   3.525871   4.007832
    14  H    4.990423   4.003382   3.724744   4.498464   4.898686
    15  H    4.546894   2.804541   2.309717   3.513829   3.589121
    16  Cu   5.423680   3.982643   3.459980   3.984775   5.021743
    17  H    9.541900   7.346372   6.356850   7.599724   8.079137
    18  H    9.191183   7.572633   6.801829   7.641519   8.519026
    19  H    9.836404   8.167530   7.392000   8.045767   9.092189
    20  C    9.754250   7.958997   7.120093   7.982907   8.856643
    21  C    9.359298   7.247947   6.301448   7.345388   8.034124
    22  H   10.511116   8.390328   7.475773   8.276240   9.113319
    23  C   10.415160   8.179814   7.202992   8.206861   8.876382
    24  H   10.348614   7.950740   6.933019   8.025923   8.538095
    25  O    8.484903   6.649485   5.912608   6.310731   7.448355
    26  C    7.900574   5.760276   4.833978   5.814677   6.556209
    27  H   10.773535   8.954452   8.089145   9.025033   9.832962
    28  N    7.016038   4.978648   4.090556   5.215555   5.830829
    29  C    7.531248   5.687031   4.933363   5.461215   6.556122
    30  O    6.597373   5.077963   4.501281   4.746887   6.037887
    31  H    8.393768   6.790082   6.175929   6.305999   7.604397
    32  H   11.380840   9.150398   8.159168   9.223858   9.847207
    33  Cl   6.873060   6.079659   5.704128   6.114388   7.135296
    34  H    3.039226   2.136747   2.498869   3.054284   2.461843
    35  H    3.215414   3.475934   3.824286   3.827311   4.272063
    36  O    2.632310   3.745914   4.339242   3.304700   4.592163
    37  H    2.148156   3.830881   4.563140   3.556768   4.543768
    38  H    7.943718   5.575694   4.578913   5.665282   6.234141
    39  H    6.931863   4.677841   3.701441   5.091228   5.406336
    40  H    7.589834   5.725050   4.888796   6.012918   6.599402
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.213668   0.000000
    13  N    2.413771   2.643502   0.000000
    14  H    2.994791   3.244050   1.008986   0.000000
    15  H    3.187367   3.426820   1.007922   1.614673   0.000000
    16  Cu   2.773880   2.017748   2.063000   2.505065   2.633412
    17  H    7.227864   6.444918   5.632020   5.673225   5.500237
    18  H    6.399482   5.510657   5.293081   5.135555   5.613375
    19  H    7.069161   5.995335   6.369881   6.424362   6.691365
    20  C    7.041431   6.071989   5.981861   5.951643   6.205464
    21  C    6.935019   6.019332   5.670279   5.811117   5.667058
    22  H    8.177759   7.114948   7.354712   7.658372   7.375368
    23  C    8.123903   7.149489   6.994200   7.233370   6.917947
    24  H    8.303283   7.394873   7.093436   7.423915   6.876436
    25  O    6.187148   5.054790   5.951285   6.443161   6.148056
    26  C    5.612780   4.717656   4.485394   4.832995   4.473664
    27  H    8.051590   7.111023   6.879240   6.757100   7.065649
    28  N    4.713563   4.027642   3.182091   3.420406   3.174016
    29  C    5.125558   4.042764   4.686138   5.150475   4.908593
    30  O    4.053222   2.909281   4.025189   4.525436   4.446829
    31  H    6.115204   4.942262   6.254056   6.784074   6.551475
    32  H    9.023907   8.061239   7.782823   7.919292   7.702090
    33  Cl   3.950793   3.382913   3.378716   3.009936   4.171748
    34  H    3.430677   4.258243   2.611622   3.139509   2.253523
    35  H    2.107346   3.105146   2.098824   2.182273   2.699230
    36  O    1.301551   2.162101   3.625750   4.103682   4.365337
    37  H    1.899294   2.983535   3.857743   4.257633   4.515287
    38  H    5.988459   5.170441   4.827797   5.309288   4.620635
    39  H    4.981460   4.482683   3.142716   3.432985   2.817177
    40  H    5.140882   4.499215   3.471654   3.412662   3.554123
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.482159   0.000000
    18  H    3.781843   2.521298   0.000000
    19  H    4.519526   3.048331   1.757217   0.000000
    20  C    4.347176   2.134811   1.086315   1.087005   0.000000
    21  C    4.181558   1.087758   2.188367   2.169108   1.525524
    22  H    5.619527   3.038508   3.792406   2.593030   2.785907
    23  C    5.451748   2.116224   3.484785   2.772074   2.524143
    24  H    5.721122   2.469680   4.328690   3.774884   3.473878
    25  O    4.034313   3.967945   3.877439   2.849594   3.364485
    26  C    2.960532   2.088795   2.770305   2.890149   2.550723
    27  H    5.358195   2.441738   1.751179   1.751822   1.084565
    28  N    2.048955   2.548128   2.839138   3.694241   3.148650
    29  C    2.776901   3.428032   3.197599   2.788704   3.003981
    30  O    2.022813   4.308285   3.572454   3.442956   3.704367
    31  H    4.292563   4.880586   4.466307   3.355919   4.045611
    32  H    6.296399   2.415292   3.762192   3.108080   2.759708
    33  Cl   2.443506   5.026995   3.222163   4.388367   4.195456
    34  H    4.442917   7.697486   7.810577   8.808974   8.406493
    35  H    3.709522   7.672203   7.000946   8.081413   7.796309
    36  O    4.008994   8.486525   7.517888   8.102986   8.168447
    37  H    4.654449   9.088627   8.194242   8.898066   8.890495
    38  H    3.556838   2.494821   3.803559   3.782996   3.462884
    39  H    2.623260   2.772031   3.673840   4.560832   3.918801
    40  H    2.490596   2.324889   2.223764   3.496465   2.767005
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.175066   0.000000
    23  C    1.524091   1.083399   0.000000
    24  H    2.169359   1.759444   1.085982   0.000000
    25  O    2.957256   2.459038   3.041526   3.390942   0.000000
    26  C    1.544359   2.903688   2.559429   2.766885   2.372832
    27  H    2.149772   3.123596   2.766918   3.761149   4.266244
    28  N    2.509180   4.314823   3.837630   4.020672   3.597396
    29  C    2.573321   3.086601   3.268681   3.609959   1.296854
    30  O    3.562407   4.255732   4.446092   4.804678   2.200094
    31  H    3.855991   3.233938   3.940401   4.307117   0.961488
    32  H    2.141641   1.754342   1.085231   1.755189   4.013866
    33  Cl   4.802543   6.415673   6.236279   6.839587   5.263224
    34  H    7.835314   9.389487   8.996613   8.848667   7.913006
    35  H    7.667877   9.288564   9.009516   9.150090   7.650271
    36  O    8.140875   9.267211   9.293332   9.489645   7.143481
    37  H    8.828353  10.059441  10.021680  10.180540   7.995550
    38  H    2.151329   3.036871   2.647241   2.410165   2.641900
    39  H    3.018882   4.810072   4.196650   4.143898   4.269857
    40  H    2.483999   4.538542   3.973099   4.328019   4.151902
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.480306   0.000000
    28  N    1.476844   4.043646   0.000000
    29  C    1.509334   4.049619   2.407160   0.000000
    30  O    2.394420   4.786106   2.634754   1.216254   0.000000
    31  H    3.213455   4.948174   4.274135   1.867002   2.287055
    32  H    3.482182   2.558867   4.602288   4.251213   5.387669
    33  Cl   4.276369   4.958800   3.380075   4.156913   3.493127
    34  H    6.530885   9.299123   5.356004   6.756579   6.130167
    35  H    6.483339   8.687782   5.228078   6.437591   5.538123
    36  O    6.821112   9.180696   5.991497   6.186001   5.046654
    37  H    7.506053   9.882166   6.563507   6.990687   5.885739
    38  H    1.085715   4.279298   2.086372   2.079228   2.997704
    39  H    2.043827   4.704031   1.007371   3.159341   3.431979
    40  H    2.057568   3.528493   1.009801   3.016771   3.221531
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.863504   0.000000
    33  Cl   5.465787   6.792399   0.000000
    34  H    8.169039   9.838261   5.926253   0.000000
    35  H    7.769841   9.801748   4.349710   2.413432   0.000000
    36  O    6.934499  10.206190   4.885133   4.088969   2.642217
    37  H    7.831937  10.922504   5.448706   3.806072   2.386700
    38  H    3.499273   3.636405   5.220842   6.520225   6.851153
    39  H    4.989548   4.934540   4.130837   4.948696   5.240663
    40  H    4.834306   4.542834   2.988807   5.802494   5.426007
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.957737   0.000000
    38  H    7.190093   7.838848   0.000000
    39  H    6.278836   6.748112   2.175537   0.000000
    40  H    6.403506   6.942040   2.839798   1.612153   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.959780    0.203464   -0.640464
      2          6           0        3.734491   -1.118991   -0.855338
      3          6           0        5.178746   -1.041147   -0.371530
      4          1           0        5.678855   -0.142898   -0.723297
      5          1           0        5.731140   -1.889964   -0.758492
      6          1           0        5.253462   -1.093359    0.711053
      7          6           0        3.026509   -2.337479   -0.272934
      8          1           0        2.020539   -2.467801   -0.657917
      9          1           0        2.968380   -2.286440    0.811241
     10          1           0        3.585184   -3.231552   -0.527619
     11          6           0        2.703287    0.520495    0.819438
     12          8           0        1.587549    0.487898    1.295943
     13          7           0        1.655708    0.188472   -1.329662
     14          1           0        1.561998    1.011734   -1.905432
     15          1           0        1.601690   -0.601750   -1.952990
     16         29           0        0.067246    0.315816   -0.019493
     17          1           0       -3.898018   -0.528741   -1.930816
     18          1           0       -3.400830    1.639066   -0.743229
     19          1           0       -4.341922    1.069135    0.626930
     20          6           0       -4.208252    0.975120   -0.447720
     21          6           0       -3.954733   -0.475553   -0.845840
     22          1           0       -5.254194   -1.357911    0.658739
     23          6           0       -5.096719   -1.387231   -0.412753
     24          1           0       -4.912141   -2.417035   -0.703942
     25          8           0       -3.145753   -1.175959    1.911032
     26          6           0       -2.570228   -0.979058   -0.382510
     27          1           0       -5.115560    1.332237   -0.922632
     28          7           0       -1.468421   -0.395803   -1.174283
     29          6           0       -2.260359   -0.732033    1.073872
     30          8           0       -1.239714   -0.182339    1.441831
     31          1           0       -2.871435   -1.005672    2.816687
     32          1           0       -6.013416   -1.063781   -0.895219
     33         17           0       -0.383193    2.695538   -0.343142
     34          1           0        3.768212   -1.221675   -1.937430
     35          1           0        3.565432    1.009598   -1.040237
     36          8           0        3.699993    0.839978    1.593094
     37          1           0        4.539771    0.887899    1.135123
     38          1           0       -2.537352   -2.057452   -0.504015
     39          1           0       -1.177370   -1.057177   -1.876188
     40          1           0       -1.791014    0.419917   -1.674516
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6290364      0.1797423      0.1674291
 Leave Link  202 at Mon Aug  2 19:01:13 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2169.4106643842 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2743
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     174
 GePol: Fraction of low-weight points (<1% of avg)   =       6.34%
 GePol: Cavity surface area                          =    366.318 Ang**2
 GePol: Cavity volume                                =    400.273 Ang**3
 Leave Link  301 at Mon Aug  2 19:01:14 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.10D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   590   590   590   590   590 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Mon Aug  2 19:01:15 2021, MaxMem=  4294967296 cpu:        19.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Aug  2 19:01:15 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.74926800251    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Mon Aug  2 19:01:20 2021, MaxMem=  4294967296 cpu:        69.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22572147.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for   2731.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.48D-15 for   2152   1393.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2731.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.91D-12 for   2482   2481.
 E= -2903.45771094314    
 DIIS: error= 5.85D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2903.45771094314     IErMin= 1 ErrMin= 5.85D-02
 ErrMax= 5.85D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D+01 BMatP= 1.66D+01
 IDIUse=3 WtCom= 4.15D-01 WtEn= 5.85D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.954 Goal=   None    Shift=    0.000
 Gap=     0.423 Goal=   None    Shift=    0.000
 GapD=    0.423 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=4.86D-02 MaxDP=1.13D+01              OVMax= 7.02D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.63D-02    CP:  1.59D+00
 E= -2903.91416106980     Delta-E=       -0.456450126655 Rises=F Damp=T
 DIIS: error= 4.24D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2903.91416106980     IErMin= 2 ErrMin= 4.24D-02
 ErrMax= 4.24D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D+00 BMatP= 1.66D+01
 IDIUse=3 WtCom= 5.76D-01 WtEn= 4.24D-01
 Coeff-Com:  0.292D+00 0.708D+00
 Coeff-En:   0.361D+00 0.639D+00
 Coeff:      0.321D+00 0.679D+00
 Gap=     0.486 Goal=   None    Shift=    0.000
 Gap=     0.006 Goal=   None    Shift=    0.000
 RMSDP=1.94D-02 MaxDP=4.05D+00 DE=-4.56D-01 OVMax= 6.96D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.07D-03    CP:  1.13D+00  3.07D-01
 E= -2905.02538998907     Delta-E=       -1.111228919277 Rises=F Damp=F
 DIIS: error= 6.21D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.02538998907     IErMin= 3 ErrMin= 6.21D-03
 ErrMax= 6.21D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-01 BMatP= 4.75D+00
 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.21D-02
 Coeff-Com:  0.753D-01 0.101D+00 0.824D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.707D-01 0.946D-01 0.835D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.240 Goal=   None    Shift=    0.000
 RMSDP=3.80D-03 MaxDP=7.08D-01 DE=-1.11D+00 OVMax= 9.17D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.97D-03    CP:  1.07D+00  2.23D-01  1.07D+00
 E= -2905.06823359708     Delta-E=       -0.042843608006 Rises=F Damp=F
 DIIS: error= 6.20D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.06823359708     IErMin= 4 ErrMin= 6.20D-03
 ErrMax= 6.20D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-01 BMatP= 3.20D-01
 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.20D-02
 Coeff-Com: -0.218D-02 0.154D-01 0.391D+00 0.596D+00
 Coeff-En:   0.000D+00 0.000D+00 0.229D+00 0.771D+00
 Coeff:     -0.204D-02 0.145D-01 0.381D+00 0.607D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=9.03D-04 MaxDP=1.95D-01 DE=-4.28D-02 OVMax= 2.47D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.88D-04    CP:  1.08D+00  2.20D-01  1.13D+00  8.50D-01
 E= -2905.09387255319     Delta-E=       -0.025638956113 Rises=F Damp=F
 DIIS: error= 1.85D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09387255319     IErMin= 5 ErrMin= 1.85D-03
 ErrMax= 1.85D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-02 BMatP= 1.53D-01
 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.85D-02
 Coeff-Com: -0.102D-01 0.154D-01 0.105D+00 0.240D+00 0.649D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.100D-01 0.151D-01 0.103D+00 0.236D+00 0.655D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=4.04D-04 MaxDP=7.15D-02 DE=-2.56D-02 OVMax= 9.44D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.20D-04    CP:  1.08D+00  2.34D-01  1.12D+00  8.67D-01  7.36D-01
 E= -2905.09567774912     Delta-E=       -0.001805195929 Rises=F Damp=F
 DIIS: error= 7.36D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09567774912     IErMin= 6 ErrMin= 7.36D-04
 ErrMax= 7.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-03 BMatP= 1.13D-02
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.36D-03
 Coeff-Com: -0.624D-02 0.948D-02-0.440D-02 0.194D-01 0.288D+00 0.694D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.619D-02 0.941D-02-0.437D-02 0.193D-01 0.286D+00 0.696D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=3.18D-04 MaxDP=8.98D-02 DE=-1.81D-03 OVMax= 6.56D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.96D-05    CP:  1.09D+00  2.43D-01  1.14D+00  9.07D-01  8.37D-01
                    CP:  9.93D-01
 E= -2905.09607144811     Delta-E=       -0.000393698989 Rises=F Damp=F
 DIIS: error= 2.25D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09607144811     IErMin= 7 ErrMin= 2.25D-04
 ErrMax= 2.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 1.76D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.25D-03
 Coeff-Com: -0.173D-03-0.176D-03-0.180D-01-0.394D-01-0.640D-01 0.143D+00
 Coeff-Com:  0.979D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.172D-03-0.175D-03-0.180D-01-0.393D-01-0.638D-01 0.143D+00
 Coeff:      0.979D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.37D-04 MaxDP=3.91D-02 DE=-3.94D-04 OVMax= 5.36D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.47D-05    CP:  1.09D+00  2.47D-01  1.14D+00  9.15D-01  8.77D-01
                    CP:  1.13D+00  1.22D+00
 E= -2905.09614640221     Delta-E=       -0.000074954095 Rises=F Damp=F
 DIIS: error= 1.42D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09614640221     IErMin= 8 ErrMin= 1.42D-04
 ErrMax= 1.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-05 BMatP= 1.45D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03
 Coeff-Com:  0.776D-03-0.141D-02-0.441D-02-0.148D-01-0.608D-01-0.440D-01
 Coeff-Com:  0.368D+00 0.757D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.775D-03-0.141D-02-0.441D-02-0.148D-01-0.607D-01-0.439D-01
 Coeff:      0.367D+00 0.757D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.02D-05 MaxDP=5.37D-03 DE=-7.50D-05 OVMax= 1.79D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.67D-05    CP:  1.09D+00  2.48D-01  1.14D+00  9.14D-01  8.63D-01
                    CP:  1.18D+00  1.29D+00  1.03D+00
 E= -2905.09615855251     Delta-E=       -0.000012150304 Rises=F Damp=F
 DIIS: error= 4.12D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09615855251     IErMin= 9 ErrMin= 4.12D-05
 ErrMax= 4.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-06 BMatP= 2.74D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.220D-04 0.286D-03 0.200D-02 0.368D-02 0.376D-02-0.175D-01
 Coeff-Com: -0.914D-01 0.106D+00 0.994D+00
 Coeff:     -0.220D-04 0.286D-03 0.200D-02 0.368D-02 0.376D-02-0.175D-01
 Coeff:     -0.914D-01 0.106D+00 0.994D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.42D-05 MaxDP=2.92D-03 DE=-1.22D-05 OVMax= 6.31D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.21D-06    CP:  1.09D+00  2.48D-01  1.14D+00  9.13D-01  8.61D-01
                    CP:  1.16D+00  1.33D+00  1.19D+00  1.23D+00
 E= -2905.09616135600     Delta-E=       -0.000002803494 Rises=F Damp=F
 DIIS: error= 3.50D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09616135600     IErMin=10 ErrMin= 3.50D-05
 ErrMax= 3.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 3.98D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-03 0.345D-03 0.122D-02 0.279D-02 0.474D-02-0.619D-02
 Coeff-Com: -0.627D-01-0.378D-01 0.235D+00 0.863D+00
 Coeff:     -0.121D-03 0.345D-03 0.122D-02 0.279D-02 0.474D-02-0.619D-02
 Coeff:     -0.627D-01-0.378D-01 0.235D+00 0.863D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.05D-06 MaxDP=1.48D-03 DE=-2.80D-06 OVMax= 4.83D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.04D-06    CP:  1.09D+00  2.48D-01  1.14D+00  9.12D-01  8.59D-01
                    CP:  1.17D+00  1.34D+00  1.28D+00  1.46D+00  1.02D+00
 E= -2905.09616263688     Delta-E=       -0.000001280876 Rises=F Damp=F
 DIIS: error= 3.17D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09616263688     IErMin=11 ErrMin= 3.17D-05
 ErrMax= 3.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-07 BMatP= 1.73D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.233D-04-0.201D-04-0.552D-04-0.121D-03-0.144D-02-0.609D-03
 Coeff-Com:  0.123D-01-0.328D-01-0.241D+00 0.252D+00 0.101D+01
 Coeff:     -0.233D-04-0.201D-04-0.552D-04-0.121D-03-0.144D-02-0.609D-03
 Coeff:      0.123D-01-0.328D-01-0.241D+00 0.252D+00 0.101D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.68D-06 MaxDP=1.47D-03 DE=-1.28D-06 OVMax= 5.73D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.18D-06    CP:  1.09D+00  2.48D-01  1.14D+00  9.13D-01  8.59D-01
                    CP:  1.17D+00  1.35D+00  1.32D+00  1.57D+00  1.20D+00
                    CP:  1.59D+00
 E= -2905.09616377072     Delta-E=       -0.000001133835 Rises=F Damp=F
 DIIS: error= 2.78D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09616377072     IErMin=12 ErrMin= 2.78D-05
 ErrMax= 2.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-07 BMatP= 6.49D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.338D-04-0.110D-03-0.441D-03-0.834D-03 0.282D-03 0.469D-02
 Coeff-Com:  0.164D-01-0.800D-02-0.977D-01-0.229D+00 0.770D-01 0.124D+01
 Coeff:      0.338D-04-0.110D-03-0.441D-03-0.834D-03 0.282D-03 0.469D-02
 Coeff:      0.164D-01-0.800D-02-0.977D-01-0.229D+00 0.770D-01 0.124D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.31D-06 MaxDP=6.92D-04 DE=-1.13D-06 OVMax= 6.48D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.77D-06    CP:  1.09D+00  2.48D-01  1.14D+00  9.13D-01  8.58D-01
                    CP:  1.17D+00  1.35D+00  1.34D+00  1.63D+00  1.29D+00
                    CP:  2.02D+00  1.81D+00
 E= -2905.09616485264     Delta-E=       -0.000001081929 Rises=F Damp=F
 DIIS: error= 2.28D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09616485264     IErMin=13 ErrMin= 2.28D-05
 ErrMax= 2.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-07 BMatP= 4.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.378D-04-0.408D-04-0.176D-03-0.269D-03 0.216D-02 0.424D-02
 Coeff-Com: -0.526D-02 0.168D-01 0.167D+00-0.264D+00-0.894D+00 0.387D+00
 Coeff-Com:  0.159D+01
 Coeff:      0.378D-04-0.408D-04-0.176D-03-0.269D-03 0.216D-02 0.424D-02
 Coeff:     -0.526D-02 0.168D-01 0.167D+00-0.264D+00-0.894D+00 0.387D+00
 Coeff:      0.159D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.32D-06 MaxDP=7.51D-04 DE=-1.08D-06 OVMax= 1.09D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.56D-06    CP:  1.09D+00  2.48D-01  1.14D+00  9.13D-01  8.59D-01
                    CP:  1.17D+00  1.34D+00  1.35D+00  1.69D+00  1.31D+00
                    CP:  2.71D+00  3.00D+00  2.26D+00
 E= -2905.09616627808     Delta-E=       -0.000001425433 Rises=F Damp=F
 DIIS: error= 1.60D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09616627808     IErMin=14 ErrMin= 1.60D-05
 ErrMax= 1.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-07 BMatP= 3.24D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.187D-05 0.493D-04 0.213D-03 0.367D-03-0.219D-03-0.262D-02
 Coeff-Com: -0.116D-01 0.200D-01 0.145D+00 0.283D-01-0.525D+00-0.851D+00
 Coeff-Com:  0.871D+00 0.133D+01
 Coeff:      0.187D-05 0.493D-04 0.213D-03 0.367D-03-0.219D-03-0.262D-02
 Coeff:     -0.116D-01 0.200D-01 0.145D+00 0.283D-01-0.525D+00-0.851D+00
 Coeff:      0.871D+00 0.133D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.74D-06 MaxDP=8.09D-04 DE=-1.43D-06 OVMax= 1.32D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.42D-06    CP:  1.09D+00  2.48D-01  1.14D+00  9.13D-01  8.60D-01
                    CP:  1.17D+00  1.33D+00  1.37D+00  1.74D+00  1.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.81D+00
 E= -2905.09616736786     Delta-E=       -0.000001089781 Rises=F Damp=F
 DIIS: error= 8.27D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09616736786     IErMin=15 ErrMin= 8.27D-06
 ErrMax= 8.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-08 BMatP= 1.87D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-04 0.380D-04 0.138D-03 0.183D-03-0.174D-02-0.395D-02
 Coeff-Com:  0.467D-03 0.226D-02-0.348D-01 0.103D+00 0.267D+00-0.407D+00
 Coeff-Com: -0.509D+00 0.386D+00 0.120D+01
 Coeff:     -0.141D-04 0.380D-04 0.138D-03 0.183D-03-0.174D-02-0.395D-02
 Coeff:      0.467D-03 0.226D-02-0.348D-01 0.103D+00 0.267D+00-0.407D+00
 Coeff:     -0.509D+00 0.386D+00 0.120D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.61D-06 MaxDP=6.20D-04 DE=-1.09D-06 OVMax= 8.74D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.24D-06    CP:  1.09D+00  2.48D-01  1.14D+00  9.13D-01  8.60D-01
                    CP:  1.17D+00  1.34D+00  1.37D+00  1.76D+00  1.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.63D+00
 E= -2905.09616774063     Delta-E=       -0.000000372772 Rises=F Damp=F
 DIIS: error= 5.83D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09616774063     IErMin=16 ErrMin= 5.83D-06
 ErrMax= 5.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-08 BMatP= 7.87D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.836D-05 0.170D-05 0.367D-04 0.458D-04-0.363D-03-0.703D-03
 Coeff-Com:  0.305D-02-0.528D-02-0.506D-01 0.288D-01 0.274D+00 0.153D+00
 Coeff-Com: -0.498D+00-0.373D+00 0.443D+00 0.103D+01
 Coeff:     -0.836D-05 0.170D-05 0.367D-04 0.458D-04-0.363D-03-0.703D-03
 Coeff:      0.305D-02-0.528D-02-0.506D-01 0.288D-01 0.274D+00 0.153D+00
 Coeff:     -0.498D+00-0.373D+00 0.443D+00 0.103D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.07D-06 MaxDP=3.11D-04 DE=-3.73D-07 OVMax= 4.73D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.12D-07    CP:  1.09D+00  2.48D-01  1.14D+00  9.13D-01  8.61D-01
                    CP:  1.17D+00  1.34D+00  1.37D+00  1.76D+00  1.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.70D+00
 E= -2905.09616784748     Delta-E=       -0.000000106854 Rises=F Damp=F
 DIIS: error= 4.34D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09616784748     IErMin=17 ErrMin= 4.34D-06
 ErrMax= 4.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 3.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.343D-05-0.115D-04-0.490D-04-0.663D-04 0.741D-03 0.161D-02
 Coeff-Com: -0.352D-04-0.196D-02 0.705D-02-0.350D-01-0.691D-01 0.167D+00
 Coeff-Com:  0.149D+00-0.196D+00-0.428D+00 0.132D+00 0.127D+01
 Coeff:      0.343D-05-0.115D-04-0.490D-04-0.663D-04 0.741D-03 0.161D-02
 Coeff:     -0.352D-04-0.196D-02 0.705D-02-0.350D-01-0.691D-01 0.167D+00
 Coeff:      0.149D+00-0.196D+00-0.428D+00 0.132D+00 0.127D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.47D-06 MaxDP=3.03D-04 DE=-1.07D-07 OVMax= 2.79D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.67D-07    CP:  1.09D+00  2.48D-01  1.14D+00  9.13D-01  8.61D-01
                    CP:  1.17D+00  1.33D+00  1.37D+00  1.76D+00  1.15D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
                    CP:  2.15D+00  2.03D+00
 E= -2905.09616788748     Delta-E=       -0.000000040001 Rises=F Damp=F
 DIIS: error= 3.40D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09616788748     IErMin=18 ErrMin= 3.40D-06
 ErrMax= 3.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-09 BMatP= 1.20D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-05-0.934D-06-0.191D-04-0.237D-04 0.198D-03 0.449D-03
 Coeff-Com: -0.963D-03 0.116D-02 0.141D-01-0.115D-01-0.855D-01-0.351D-01
 Coeff-Com:  0.161D+00 0.103D+00-0.158D+00-0.331D+00 0.752D-01 0.127D+01
 Coeff:      0.216D-05-0.934D-06-0.191D-04-0.237D-04 0.198D-03 0.449D-03
 Coeff:     -0.963D-03 0.116D-02 0.141D-01-0.115D-01-0.855D-01-0.351D-01
 Coeff:      0.161D+00 0.103D+00-0.158D+00-0.331D+00 0.752D-01 0.127D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.12D-07 MaxDP=1.71D-04 DE=-4.00D-08 OVMax= 1.54D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.06D-07    CP:  1.09D+00  2.48D-01  1.14D+00  9.13D-01  8.62D-01
                    CP:  1.17D+00  1.34D+00  1.37D+00  1.76D+00  1.15D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.98D+00
                    CP:  2.38D+00  2.69D+00  1.48D+00
 E= -2905.09616790549     Delta-E=       -0.000000018002 Rises=F Damp=F
 DIIS: error= 2.78D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.09616790549     IErMin=19 ErrMin= 2.78D-06
 ErrMax= 2.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-09 BMatP= 5.80D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-05 0.439D-05 0.259D-04 0.398D-04-0.259D-03-0.654D-03
 Coeff-Com: -0.295D-03 0.106D-02-0.425D-03 0.116D-01 0.190D-01-0.688D-01
 Coeff-Com: -0.440D-01 0.844D-01 0.164D+00-0.850D-01-0.518D+00 0.121D+00
 Coeff-Com:  0.132D+01
 Coeff:     -0.153D-05 0.439D-05 0.259D-04 0.398D-04-0.259D-03-0.654D-03
 Coeff:     -0.295D-03 0.106D-02-0.425D-03 0.116D-01 0.190D-01-0.688D-01
 Coeff:     -0.440D-01 0.844D-01 0.164D+00-0.850D-01-0.518D+00 0.121D+00
 Coeff:      0.132D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.81D-07 MaxDP=8.56D-05 DE=-1.80D-08 OVMax= 1.15D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.53D-07    CP:  1.09D+00  2.48D-01  1.14D+00  9.13D-01  8.62D-01
                    CP:  1.17D+00  1.34D+00  1.37D+00  1.76D+00  1.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  2.50D+00  3.00D+00  1.79D+00  1.81D+00
 E= -2905.09616791829     Delta-E=       -0.000000012807 Rises=F Damp=F
 DIIS: error= 2.31D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09616791829     IErMin=20 ErrMin= 2.31D-06
 ErrMax= 2.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-09 BMatP= 3.80D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-05 0.110D-05 0.185D-04 0.156D-04-0.229D-03-0.506D-03
 Coeff-Com:  0.896D-03-0.287D-03-0.104D-01 0.757D-02 0.720D-01 0.241D-01
 Coeff-Com: -0.128D+00-0.907D-01 0.137D+00 0.292D+00-0.817D-01-0.114D+01
 Coeff-Com:  0.680D-01 0.185D+01
 Coeff:     -0.142D-05 0.110D-05 0.185D-04 0.156D-04-0.229D-03-0.506D-03
 Coeff:      0.896D-03-0.287D-03-0.104D-01 0.757D-02 0.720D-01 0.241D-01
 Coeff:     -0.128D+00-0.907D-01 0.137D+00 0.292D+00-0.817D-01-0.114D+01
 Coeff:      0.680D-01 0.185D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.02D-07 MaxDP=8.92D-05 DE=-1.28D-08 OVMax= 1.60D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.09616793272     Delta-E=       -0.000000014427 Rises=F Damp=F
 DIIS: error= 1.55D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09616793272     IErMin=20 ErrMin= 1.55D-06
 ErrMax= 1.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 2.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-05-0.130D-04-0.200D-04 0.132D-03 0.364D-03 0.516D-03
 Coeff-Com: -0.111D-02-0.436D-02-0.400D-02 0.174D-01 0.563D-01-0.158D-01
 Coeff-Com: -0.101D+00-0.740D-01 0.175D+00 0.386D+00-0.532D+00-0.103D+01
 Coeff-Com:  0.724D+00 0.140D+01
 Coeff:     -0.117D-05-0.130D-04-0.200D-04 0.132D-03 0.364D-03 0.516D-03
 Coeff:     -0.111D-02-0.436D-02-0.400D-02 0.174D-01 0.563D-01-0.158D-01
 Coeff:     -0.101D+00-0.740D-01 0.175D+00 0.386D+00-0.532D+00-0.103D+01
 Coeff:      0.724D+00 0.140D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.64D-07 MaxDP=6.58D-05 DE=-1.44D-08 OVMax= 1.56D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.64D-07    CP:  1.00D+00
 E= -2905.09616794116     Delta-E=       -0.000000008445 Rises=F Damp=F
 DIIS: error= 7.84D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09616794116     IErMin=20 ErrMin= 7.84D-07
 ErrMax= 7.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-10 BMatP= 1.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-04-0.415D-05 0.174D-03 0.399D-03-0.442D-03-0.635D-03
 Coeff-Com:  0.279D-02-0.197D-02-0.261D-01 0.426D-03 0.519D-01 0.191D-01
 Coeff-Com: -0.797D-01-0.106D+00 0.148D+00 0.444D+00-0.340D+00-0.766D+00
 Coeff-Com:  0.415D+00 0.124D+01
 Coeff:     -0.119D-04-0.415D-05 0.174D-03 0.399D-03-0.442D-03-0.635D-03
 Coeff:      0.279D-02-0.197D-02-0.261D-01 0.426D-03 0.519D-01 0.191D-01
 Coeff:     -0.797D-01-0.106D+00 0.148D+00 0.444D+00-0.340D+00-0.766D+00
 Coeff:      0.415D+00 0.124D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.72D-07 MaxDP=4.78D-05 DE=-8.44D-09 OVMax= 9.38D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.73D-07    CP:  1.00D+00  1.58D+00
 E= -2905.09616794348     Delta-E=       -0.000000002311 Rises=F Damp=F
 DIIS: error= 2.70D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09616794348     IErMin=20 ErrMin= 2.70D-07
 ErrMax= 2.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-11 BMatP= 4.53D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.339D-05-0.115D-04-0.442D-04-0.218D-03 0.127D-03 0.159D-02
 Coeff-Com:  0.999D-03-0.868D-02-0.148D-01 0.102D-01 0.304D-01 0.133D-01
 Coeff-Com: -0.655D-01-0.941D-01 0.221D+00 0.250D+00-0.320D+00-0.356D+00
 Coeff-Com:  0.174D+00 0.116D+01
 Coeff:      0.339D-05-0.115D-04-0.442D-04-0.218D-03 0.127D-03 0.159D-02
 Coeff:      0.999D-03-0.868D-02-0.148D-01 0.102D-01 0.304D-01 0.133D-01
 Coeff:     -0.655D-01-0.941D-01 0.221D+00 0.250D+00-0.320D+00-0.356D+00
 Coeff:      0.174D+00 0.116D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.49D-07 MaxDP=2.60D-05 DE=-2.31D-09 OVMax= 3.15D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.78D-08    CP:  1.00D+00  1.78D+00  1.38D+00
 E= -2905.09616794393     Delta-E=       -0.000000000457 Rises=F Damp=F
 DIIS: error= 9.35D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09616794393     IErMin=20 ErrMin= 9.35D-08
 ErrMax= 9.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-12 BMatP= 7.55D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.482D-05-0.310D-04-0.191D-04 0.195D-04 0.241D-03 0.125D-03
 Coeff-Com: -0.208D-03-0.142D-02-0.138D-02 0.224D-02 0.651D-02 0.919D-03
 Coeff-Com: -0.243D-01-0.117D-01 0.672D-01 0.342D-01-0.908D-01-0.121D+00
 Coeff-Com:  0.140D+00 0.999D+00
 Coeff:     -0.482D-05-0.310D-04-0.191D-04 0.195D-04 0.241D-03 0.125D-03
 Coeff:     -0.208D-03-0.142D-02-0.138D-02 0.224D-02 0.651D-02 0.919D-03
 Coeff:     -0.243D-01-0.117D-01 0.672D-01 0.342D-01-0.908D-01-0.121D+00
 Coeff:      0.140D+00 0.999D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.27D-08 MaxDP=6.68D-06 DE=-4.57D-10 OVMax= 4.32D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.60D-08    CP:  1.00D+00  1.82D+00  1.48D+00  1.11D+00
 E= -2905.09616794392     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 5.87D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09616794393     IErMin=20 ErrMin= 5.87D-08
 ErrMax= 5.87D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-12 BMatP= 8.92D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.382D-05 0.296D-04-0.863D-05-0.207D-03-0.179D-04 0.148D-02
 Coeff-Com:  0.168D-02-0.236D-02-0.389D-02 0.300D-03 0.102D-01 0.726D-02
 Coeff-Com: -0.367D-01-0.203D-01 0.580D-01 0.305D-01-0.560D-01-0.145D+00
 Coeff-Com:  0.233D+00 0.922D+00
 Coeff:     -0.382D-05 0.296D-04-0.863D-05-0.207D-03-0.179D-04 0.148D-02
 Coeff:      0.168D-02-0.236D-02-0.389D-02 0.300D-03 0.102D-01 0.726D-02
 Coeff:     -0.367D-01-0.203D-01 0.580D-01 0.305D-01-0.560D-01-0.145D+00
 Coeff:      0.233D+00 0.922D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.85D-09 MaxDP=2.02D-06 DE= 1.46D-11 OVMax= 1.22D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.62D-09    CP:  1.00D+00  1.82D+00  1.51D+00  1.18D+00  1.20D+00
 E= -2905.09616794393     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 4.94D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.09616794393     IErMin=20 ErrMin= 4.94D-08
 ErrMax= 4.94D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-13 BMatP= 2.22D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.846D-05 0.668D-05-0.758D-04-0.212D-04 0.477D-03 0.630D-03
 Coeff-Com: -0.639D-03-0.133D-02-0.488D-03 0.271D-02 0.483D-02-0.910D-02
 Coeff-Com: -0.134D-01 0.119D-01 0.190D-01 0.434D-03-0.515D-01-0.903D-01
 Coeff-Com:  0.191D+00 0.936D+00
 Coeff:      0.846D-05 0.668D-05-0.758D-04-0.212D-04 0.477D-03 0.630D-03
 Coeff:     -0.639D-03-0.133D-02-0.488D-03 0.271D-02 0.483D-02-0.910D-02
 Coeff:     -0.134D-01 0.119D-01 0.190D-01 0.434D-03-0.515D-01-0.903D-01
 Coeff:      0.191D+00 0.936D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.59D-09 MaxDP=5.50D-07 DE=-1.18D-11 OVMax= 7.74D-07

 Error on total polarization charges =  0.01670
 SCF Done:  E(UBHandHLYP) =  -2905.09616794     A.U. after   26 cycles
            NFock= 26  Conv=0.36D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900674185649D+03 PE=-1.121289917907D+04 EE= 3.237718161094D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Mon Aug  2 19:14:25 2021, MaxMem=  4294967296 cpu:     12426.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.99440522D+02


 **** Warning!!: The largest beta MO coefficient is  0.10153155D+03

 Leave Link  801 at Mon Aug  2 19:14:25 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Mon Aug  2 19:14:26 2021, MaxMem=  4294967296 cpu:        21.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Aug  2 19:14:27 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Aug  2 19:29:13 2021, MaxMem=  4294967296 cpu:     14075.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 1.45D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.15D+01 4.29D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.08D-01 1.01D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.44D-03 4.23D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 3.98D-05 6.74D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.58D-07 5.63D-05.
    109 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.28D-09 3.08D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.63D-11 3.81D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.21D-13 2.37D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 7.17D-15 5.48D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   872 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.47 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Aug  2 20:55:31 2021, MaxMem=  4294967296 cpu:     82620.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.38805-102.73085 -39.76304 -34.84306 -34.84016
 Alpha  occ. eigenvalues --  -34.80496 -19.77707 -19.77482 -19.73716 -19.73531
 Alpha  occ. eigenvalues --  -14.86081 -14.85972 -10.78455 -10.78291 -10.67466
 Alpha  occ. eigenvalues --  -10.66935 -10.62262 -10.61361 -10.58669 -10.58354
 Alpha  occ. eigenvalues --  -10.57835 -10.57390  -9.80728  -7.45651  -7.45520
 Alpha  occ. eigenvalues --   -7.45518  -4.79226  -3.24490  -3.23945  -3.16964
 Alpha  occ. eigenvalues --   -1.32459  -1.32189  -1.23083  -1.22665  -1.09030
 Alpha  occ. eigenvalues --   -1.08759  -0.94787  -0.94188  -0.86222  -0.85459
 Alpha  occ. eigenvalues --   -0.84500  -0.81195  -0.80324  -0.77927  -0.76041
 Alpha  occ. eigenvalues --   -0.72145  -0.70188  -0.68141  -0.66250  -0.65709
 Alpha  occ. eigenvalues --   -0.64681  -0.62372  -0.61221  -0.60042  -0.59776
 Alpha  occ. eigenvalues --   -0.59570  -0.59067  -0.58017  -0.56638  -0.55468
 Alpha  occ. eigenvalues --   -0.55226  -0.54833  -0.54185  -0.53580  -0.52541
 Alpha  occ. eigenvalues --   -0.52020  -0.51553  -0.50522  -0.48606  -0.48304
 Alpha  occ. eigenvalues --   -0.47275  -0.46363  -0.45453  -0.45182  -0.45023
 Alpha  occ. eigenvalues --   -0.44202  -0.43849  -0.42978  -0.42404  -0.42023
 Alpha  occ. eigenvalues --   -0.41457  -0.40746  -0.40297  -0.38352  -0.34034
 Alpha  occ. eigenvalues --   -0.33089  -0.33039
 Alpha virt. eigenvalues --   -0.00497  -0.00353   0.00737   0.01457   0.01662
 Alpha virt. eigenvalues --    0.02146   0.02497   0.03231   0.03445   0.04255
 Alpha virt. eigenvalues --    0.04360   0.04746   0.05136   0.05283   0.05886
 Alpha virt. eigenvalues --    0.06434   0.06571   0.06781   0.07199   0.07650
 Alpha virt. eigenvalues --    0.08054   0.08488   0.09244   0.09452   0.09764
 Alpha virt. eigenvalues --    0.10119   0.10205   0.10682   0.10850   0.11062
 Alpha virt. eigenvalues --    0.11553   0.11840   0.12210   0.12718   0.12951
 Alpha virt. eigenvalues --    0.13357   0.13651   0.13808   0.14121   0.14242
 Alpha virt. eigenvalues --    0.14595   0.14925   0.15111   0.15215   0.15452
 Alpha virt. eigenvalues --    0.15546   0.15734   0.16171   0.16497   0.16597
 Alpha virt. eigenvalues --    0.16804   0.16968   0.17106   0.17501   0.17960
 Alpha virt. eigenvalues --    0.18463   0.18672   0.19040   0.19202   0.19275
 Alpha virt. eigenvalues --    0.19507   0.20046   0.20257   0.20457   0.20811
 Alpha virt. eigenvalues --    0.21136   0.21469   0.21927   0.22054   0.22245
 Alpha virt. eigenvalues --    0.22850   0.23312   0.23444   0.24122   0.24190
 Alpha virt. eigenvalues --    0.24436   0.24704   0.25096   0.25835   0.25898
 Alpha virt. eigenvalues --    0.26523   0.26569   0.26866   0.27325   0.27566
 Alpha virt. eigenvalues --    0.27984   0.28293   0.28777   0.28867   0.29155
 Alpha virt. eigenvalues --    0.29955   0.30227   0.30713   0.31015   0.31423
 Alpha virt. eigenvalues --    0.31582   0.31936   0.32447   0.33194   0.33208
 Alpha virt. eigenvalues --    0.33819   0.34053   0.34365   0.34565   0.35039
 Alpha virt. eigenvalues --    0.35564   0.36029   0.36451   0.36786   0.36932
 Alpha virt. eigenvalues --    0.37471   0.37811   0.38189   0.38762   0.38953
 Alpha virt. eigenvalues --    0.39177   0.39766   0.40462   0.41255   0.41900
 Alpha virt. eigenvalues --    0.42809   0.43122   0.43370   0.43976   0.44680
 Alpha virt. eigenvalues --    0.45987   0.46372   0.46783   0.47259   0.47689
 Alpha virt. eigenvalues --    0.48549   0.48788   0.49655   0.50188   0.50749
 Alpha virt. eigenvalues --    0.51059   0.51537   0.52627   0.53277   0.53768
 Alpha virt. eigenvalues --    0.54238   0.55290   0.56539   0.57004   0.57889
 Alpha virt. eigenvalues --    0.58000   0.58964   0.59899   0.60346   0.61086
 Alpha virt. eigenvalues --    0.61788   0.62987   0.63144   0.63465   0.63582
 Alpha virt. eigenvalues --    0.64285   0.64596   0.65121   0.66205   0.68524
 Alpha virt. eigenvalues --    0.69178   0.69731   0.69810   0.71125   0.71502
 Alpha virt. eigenvalues --    0.71684   0.72101   0.72921   0.73646   0.74255
 Alpha virt. eigenvalues --    0.74533   0.75017   0.75358   0.75668   0.76359
 Alpha virt. eigenvalues --    0.76947   0.77361   0.78180   0.78392   0.79410
 Alpha virt. eigenvalues --    0.80206   0.80939   0.81300   0.81488   0.82177
 Alpha virt. eigenvalues --    0.82547   0.82966   0.83938   0.84933   0.85116
 Alpha virt. eigenvalues --    0.85509   0.86131   0.86886   0.88825   0.89492
 Alpha virt. eigenvalues --    0.89836   0.90485   0.92485   0.94349   0.95908
 Alpha virt. eigenvalues --    0.97676   0.97981   0.99336   1.01117   1.01489
 Alpha virt. eigenvalues --    1.03809   1.05858   1.06300   1.06705   1.07555
 Alpha virt. eigenvalues --    1.08578   1.10504   1.11199   1.11853   1.11898
 Alpha virt. eigenvalues --    1.13326   1.15073   1.16381   1.17967   1.18068
 Alpha virt. eigenvalues --    1.19745   1.20500   1.21099   1.21536   1.23273
 Alpha virt. eigenvalues --    1.25608   1.26180   1.27186   1.28824   1.29243
 Alpha virt. eigenvalues --    1.29873   1.30981   1.31636   1.32777   1.33217
 Alpha virt. eigenvalues --    1.33728   1.35846   1.37635   1.38606   1.40451
 Alpha virt. eigenvalues --    1.42129   1.43654   1.46904   1.47420   1.48079
 Alpha virt. eigenvalues --    1.50775   1.52010   1.53038   1.53833   1.55072
 Alpha virt. eigenvalues --    1.55682   1.56853   1.57999   1.58574   1.59150
 Alpha virt. eigenvalues --    1.59588   1.59805   1.62250   1.62622   1.63265
 Alpha virt. eigenvalues --    1.63602   1.64938   1.66085   1.66647   1.67204
 Alpha virt. eigenvalues --    1.68066   1.68775   1.68961   1.69457   1.70240
 Alpha virt. eigenvalues --    1.71519   1.72446   1.72577   1.72867   1.74505
 Alpha virt. eigenvalues --    1.74911   1.75826   1.76433   1.76689   1.77722
 Alpha virt. eigenvalues --    1.79033   1.79910   1.80764   1.81661   1.82686
 Alpha virt. eigenvalues --    1.84050   1.85162   1.85941   1.87172   1.88097
 Alpha virt. eigenvalues --    1.88573   1.90541   1.91076   1.91655   1.92509
 Alpha virt. eigenvalues --    1.93223   1.94081   1.95444   1.95945   1.96801
 Alpha virt. eigenvalues --    1.97546   1.99070   2.01526   2.01819   2.02446
 Alpha virt. eigenvalues --    2.02636   2.04579   2.06359   2.06624   2.08930
 Alpha virt. eigenvalues --    2.09622   2.10149   2.11927   2.12847   2.14745
 Alpha virt. eigenvalues --    2.15502   2.16234   2.17069   2.18998   2.20885
 Alpha virt. eigenvalues --    2.21107   2.22513   2.23504   2.24628   2.25179
 Alpha virt. eigenvalues --    2.27802   2.28211   2.29020   2.29680   2.31970
 Alpha virt. eigenvalues --    2.33493   2.33664   2.34646   2.36112   2.38956
 Alpha virt. eigenvalues --    2.40964   2.42648   2.44813   2.47834   2.48280
 Alpha virt. eigenvalues --    2.49301   2.50447   2.53185   2.53466   2.56163
 Alpha virt. eigenvalues --    2.57813   2.58770   2.59593   2.61299   2.63618
 Alpha virt. eigenvalues --    2.63665   2.63854   2.64719   2.64849   2.65329
 Alpha virt. eigenvalues --    2.65724   2.66041   2.67846   2.68867   2.69651
 Alpha virt. eigenvalues --    2.70996   2.72096   2.73172   2.73822   2.74380
 Alpha virt. eigenvalues --    2.75504   2.75855   2.76263   2.77458   2.78032
 Alpha virt. eigenvalues --    2.80879   2.81424   2.82607   2.84476   2.85338
 Alpha virt. eigenvalues --    2.86616   2.87399   2.88380   2.88540   2.88887
 Alpha virt. eigenvalues --    2.89733   2.93090   2.94980   2.95581   2.97108
 Alpha virt. eigenvalues --    2.97872   2.98698   3.00311   3.01309   3.03367
 Alpha virt. eigenvalues --    3.05853   3.06584   3.07875   3.08747   3.10831
 Alpha virt. eigenvalues --    3.12017   3.12653   3.14114   3.15978   3.16536
 Alpha virt. eigenvalues --    3.16936   3.18665   3.20329   3.22865   3.24678
 Alpha virt. eigenvalues --    3.26584   3.30831   3.31849   3.32648   3.33928
 Alpha virt. eigenvalues --    3.35302   3.36924   3.39711   3.40746   3.43340
 Alpha virt. eigenvalues --    3.45814   3.47557   3.49009   3.58673   3.59955
 Alpha virt. eigenvalues --    3.66117   3.71419   3.71806   3.74633   3.78859
 Alpha virt. eigenvalues --    3.83282   3.93112   3.94863   3.95048   3.95162
 Alpha virt. eigenvalues --    3.97841   3.98679   3.98962   3.99217   4.00044
 Alpha virt. eigenvalues --    4.01896   4.02640   4.03555   4.03725   4.05800
 Alpha virt. eigenvalues --    4.07144   4.09591   4.10780   4.13641   4.14101
 Alpha virt. eigenvalues --    4.21732   4.23545   4.25665   4.28867   4.37352
 Alpha virt. eigenvalues --    4.39918   4.41217   4.45830   4.47309   4.48392
 Alpha virt. eigenvalues --    4.52466   4.90301   4.91112   4.98317   4.99213
 Alpha virt. eigenvalues --    5.18597   5.19006   5.26845   5.28700   5.45374
 Alpha virt. eigenvalues --    5.47359   5.58759   5.61055   5.83508   5.84766
 Alpha virt. eigenvalues --    6.12262   6.14178   7.61578   7.64243   7.67628
 Alpha virt. eigenvalues --    7.75569   7.79384  10.08046  10.14465  10.17674
 Alpha virt. eigenvalues --   10.30650  24.20258  24.20602  24.24029  24.24953
 Alpha virt. eigenvalues --   24.28348  24.28820  24.40566  24.41917  24.42445
 Alpha virt. eigenvalues --   24.43247  26.32201  26.52647  26.78044  33.00867
 Alpha virt. eigenvalues --   36.10506  36.11193  43.72879  43.75278  43.85444
 Alpha virt. eigenvalues --   50.49114  50.50304  50.60419  50.61488 185.53775
 Alpha virt. eigenvalues --  217.12817 982.32989
  Beta  occ. eigenvalues -- -325.38802-102.73088 -39.73272 -34.80578 -34.80470
  Beta  occ. eigenvalues --  -34.79722 -19.77704 -19.77478 -19.73554 -19.73368
  Beta  occ. eigenvalues --  -14.85877 -14.85756 -10.78457 -10.78295 -10.67469
  Beta  occ. eigenvalues --  -10.66938 -10.62262 -10.61358 -10.58668 -10.58354
  Beta  occ. eigenvalues --  -10.57835 -10.57389  -9.80731  -7.45655  -7.45523
  Beta  occ. eigenvalues --   -7.45520  -4.72478  -3.14914  -3.13861  -3.13763
  Beta  occ. eigenvalues --   -1.32355  -1.32087  -1.22862  -1.22436  -1.08715
  Beta  occ. eigenvalues --   -1.08408  -0.94727  -0.94109  -0.86184  -0.85407
  Beta  occ. eigenvalues --   -0.84500  -0.81189  -0.80321  -0.77664  -0.75867
  Beta  occ. eigenvalues --   -0.72072  -0.70105  -0.66834  -0.65575  -0.65139
  Beta  occ. eigenvalues --   -0.62834  -0.62132  -0.59943  -0.59665  -0.59446
  Beta  occ. eigenvalues --   -0.58964  -0.57623  -0.55374  -0.54646  -0.53996
  Beta  occ. eigenvalues --   -0.53566  -0.52446  -0.52249  -0.52032  -0.51412
  Beta  occ. eigenvalues --   -0.50464  -0.50388  -0.48572  -0.48088  -0.47157
  Beta  occ. eigenvalues --   -0.46321  -0.45611  -0.45273  -0.44811  -0.44526
  Beta  occ. eigenvalues --   -0.43788  -0.43531  -0.42551  -0.41963  -0.41444
  Beta  occ. eigenvalues --   -0.41153  -0.40545  -0.39861  -0.33674  -0.33047
  Beta  occ. eigenvalues --   -0.33014
  Beta virt. eigenvalues --   -0.03908  -0.00464  -0.00292   0.00800   0.01467
  Beta virt. eigenvalues --    0.01679   0.02161   0.02506   0.03271   0.03449
  Beta virt. eigenvalues --    0.04261   0.04374   0.04748   0.05143   0.05290
  Beta virt. eigenvalues --    0.05903   0.06477   0.06577   0.06790   0.07208
  Beta virt. eigenvalues --    0.07662   0.08058   0.08500   0.09267   0.09464
  Beta virt. eigenvalues --    0.09774   0.10155   0.10224   0.10716   0.10869
  Beta virt. eigenvalues --    0.11083   0.11567   0.11851   0.12216   0.12727
  Beta virt. eigenvalues --    0.12962   0.13369   0.13670   0.13840   0.14144
  Beta virt. eigenvalues --    0.14256   0.14625   0.14940   0.15122   0.15236
  Beta virt. eigenvalues --    0.15501   0.15554   0.15744   0.16176   0.16518
  Beta virt. eigenvalues --    0.16613   0.16832   0.16989   0.17120   0.17523
  Beta virt. eigenvalues --    0.17988   0.18515   0.18685   0.19095   0.19213
  Beta virt. eigenvalues --    0.19308   0.19529   0.20052   0.20282   0.20472
  Beta virt. eigenvalues --    0.20858   0.21170   0.21498   0.21949   0.22062
  Beta virt. eigenvalues --    0.22280   0.22879   0.23397   0.23469   0.24163
  Beta virt. eigenvalues --    0.24215   0.24466   0.24752   0.25119   0.25851
  Beta virt. eigenvalues --    0.25940   0.26538   0.26605   0.26926   0.27367
  Beta virt. eigenvalues --    0.27581   0.28033   0.28310   0.28811   0.28892
  Beta virt. eigenvalues --    0.29184   0.29973   0.30244   0.30732   0.31036
  Beta virt. eigenvalues --    0.31464   0.31627   0.32005   0.32501   0.33230
  Beta virt. eigenvalues --    0.33247   0.33874   0.34075   0.34413   0.34587
  Beta virt. eigenvalues --    0.35079   0.35584   0.36095   0.36476   0.36840
  Beta virt. eigenvalues --    0.36953   0.37491   0.37825   0.38213   0.38784
  Beta virt. eigenvalues --    0.38998   0.39243   0.39803   0.40480   0.41303
  Beta virt. eigenvalues --    0.41956   0.42847   0.43160   0.43416   0.44029
  Beta virt. eigenvalues --    0.44742   0.46050   0.46434   0.46839   0.47328
  Beta virt. eigenvalues --    0.47723   0.48608   0.48845   0.49746   0.50238
  Beta virt. eigenvalues --    0.50823   0.51091   0.51573   0.52697   0.53346
  Beta virt. eigenvalues --    0.53844   0.54292   0.55373   0.56586   0.57082
  Beta virt. eigenvalues --    0.57947   0.58087   0.58996   0.59945   0.60365
  Beta virt. eigenvalues --    0.61103   0.61823   0.63019   0.63167   0.63531
  Beta virt. eigenvalues --    0.63634   0.64379   0.64616   0.65161   0.66234
  Beta virt. eigenvalues --    0.68615   0.69211   0.69797   0.69843   0.71156
  Beta virt. eigenvalues --    0.71537   0.71741   0.72151   0.72947   0.73716
  Beta virt. eigenvalues --    0.74306   0.74555   0.75047   0.75402   0.75705
  Beta virt. eigenvalues --    0.76422   0.76971   0.77385   0.78241   0.78438
  Beta virt. eigenvalues --    0.79547   0.80274   0.80962   0.81321   0.81594
  Beta virt. eigenvalues --    0.82200   0.82566   0.83003   0.83994   0.85042
  Beta virt. eigenvalues --    0.85167   0.85538   0.86223   0.86927   0.88884
  Beta virt. eigenvalues --    0.89544   0.89860   0.90519   0.92559   0.94422
  Beta virt. eigenvalues --    0.96021   0.97768   0.98058   0.99441   1.01245
  Beta virt. eigenvalues --    1.01574   1.04027   1.05963   1.06338   1.06748
  Beta virt. eigenvalues --    1.07587   1.08777   1.10539   1.11268   1.11913
  Beta virt. eigenvalues --    1.11922   1.13448   1.15094   1.16497   1.18000
  Beta virt. eigenvalues --    1.18207   1.19775   1.20603   1.21138   1.21575
  Beta virt. eigenvalues --    1.23575   1.25730   1.26224   1.27228   1.28913
  Beta virt. eigenvalues --    1.29329   1.29929   1.31021   1.31658   1.32818
  Beta virt. eigenvalues --    1.33295   1.33779   1.35876   1.37735   1.38844
  Beta virt. eigenvalues --    1.40505   1.42402   1.43737   1.46987   1.47471
  Beta virt. eigenvalues --    1.48141   1.50807   1.52046   1.53231   1.53856
  Beta virt. eigenvalues --    1.55163   1.55732   1.56905   1.58067   1.58629
  Beta virt. eigenvalues --    1.59292   1.59647   1.60012   1.62308   1.62657
  Beta virt. eigenvalues --    1.63375   1.63649   1.64983   1.66230   1.66686
  Beta virt. eigenvalues --    1.67894   1.68093   1.68804   1.69038   1.69613
  Beta virt. eigenvalues --    1.70279   1.71636   1.72519   1.72695   1.72921
  Beta virt. eigenvalues --    1.74568   1.75000   1.75911   1.76471   1.76776
  Beta virt. eigenvalues --    1.77770   1.79113   1.79943   1.80849   1.81700
  Beta virt. eigenvalues --    1.82731   1.84083   1.85383   1.86043   1.87236
  Beta virt. eigenvalues --    1.88219   1.88656   1.90602   1.91212   1.91760
  Beta virt. eigenvalues --    1.92635   1.93377   1.94151   1.95692   1.96280
  Beta virt. eigenvalues --    1.96934   1.97771   1.99241   2.01646   2.02014
  Beta virt. eigenvalues --    2.02551   2.02729   2.04696   2.06448   2.06748
  Beta virt. eigenvalues --    2.09097   2.09729   2.10442   2.12000   2.12983
  Beta virt. eigenvalues --    2.14828   2.15570   2.16378   2.17187   2.19176
  Beta virt. eigenvalues --    2.21019   2.21346   2.22596   2.23668   2.24858
  Beta virt. eigenvalues --    2.25240   2.28002   2.28427   2.29095   2.29730
  Beta virt. eigenvalues --    2.33121   2.33816   2.34223   2.35100   2.36997
  Beta virt. eigenvalues --    2.39151   2.41416   2.42704   2.44857   2.48108
  Beta virt. eigenvalues --    2.48495   2.49508   2.51051   2.53415   2.53608
  Beta virt. eigenvalues --    2.56346   2.57877   2.58814   2.59673   2.61403
  Beta virt. eigenvalues --    2.63655   2.63694   2.63898   2.64736   2.64899
  Beta virt. eigenvalues --    2.65468   2.65826   2.66134   2.68001   2.68969
  Beta virt. eigenvalues --    2.69794   2.71209   2.72183   2.73238   2.73902
  Beta virt. eigenvalues --    2.74479   2.75549   2.75908   2.76313   2.77514
  Beta virt. eigenvalues --    2.78137   2.80961   2.81495   2.82632   2.84517
  Beta virt. eigenvalues --    2.85370   2.86654   2.87448   2.88441   2.88607
  Beta virt. eigenvalues --    2.88948   2.89800   2.93130   2.95018   2.95626
  Beta virt. eigenvalues --    2.97216   2.98007   2.98774   3.00531   3.01438
  Beta virt. eigenvalues --    3.03511   3.06100   3.06700   3.07936   3.08833
  Beta virt. eigenvalues --    3.10901   3.12060   3.12697   3.14170   3.16237
  Beta virt. eigenvalues --    3.16625   3.17278   3.18704   3.20405   3.22938
  Beta virt. eigenvalues --    3.24735   3.26679   3.30927   3.31971   3.32698
  Beta virt. eigenvalues --    3.33957   3.35354   3.37024   3.39820   3.40825
  Beta virt. eigenvalues --    3.43434   3.45926   3.47665   3.49123   3.58700
  Beta virt. eigenvalues --    3.59999   3.66231   3.71504   3.71928   3.74820
  Beta virt. eigenvalues --    3.79052   3.83376   3.93121   3.94869   3.95057
  Beta virt. eigenvalues --    3.95177   3.97851   3.98714   3.99006   3.99289
  Beta virt. eigenvalues --    4.00370   4.02280   4.03365   4.04932   4.05665
  Beta virt. eigenvalues --    4.06150   4.09740   4.10798   4.11016   4.17165
  Beta virt. eigenvalues --    4.18528   4.22696   4.24472   4.25891   4.29144
  Beta virt. eigenvalues --    4.38565   4.40461   4.41774   4.45942   4.47385
  Beta virt. eigenvalues --    4.48652   4.52729   4.90426   4.91233   4.98433
  Beta virt. eigenvalues --    4.99323   5.18594   5.19008   5.26968   5.28823
  Beta virt. eigenvalues --    5.45687   5.47666   5.58779   5.61095   5.83601
  Beta virt. eigenvalues --    5.84824   6.12388   6.14287   7.63580   7.65738
  Beta virt. eigenvalues --    7.69630   7.77839   7.90354  10.08120  10.17630
  Beta virt. eigenvalues --   10.19660  10.34698  24.20257  24.20601  24.24027
  Beta virt. eigenvalues --   24.24950  24.28349  24.28819  24.40567  24.41918
  Beta virt. eigenvalues --   24.42445  24.43247  26.32199  26.52645  26.78041
  Beta virt. eigenvalues --   33.03812  36.10683  36.11371  43.75433  43.76753
  Beta virt. eigenvalues --   43.88547  50.49144  50.50331  50.60527  50.61593
  Beta virt. eigenvalues --  185.54814 217.12815 982.33183
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   24.146582 -11.859759   0.382442   0.108929  -0.046535  -0.046507
     2  C  -11.859759  16.239260  -1.045313  -0.171102   0.050782   0.118535
     3  C    0.382442  -1.045313   6.405100   0.390194   0.393375   0.357080
     4  H    0.108929  -0.171102   0.390194   0.562434  -0.025785  -0.052322
     5  H   -0.046535   0.050782   0.393375  -0.025785   0.504371  -0.022035
     6  H   -0.046507   0.118535   0.357080  -0.052322  -0.022035   0.535417
     7  C    2.185207  -2.610797  -0.100631   0.051689  -0.049683  -0.042102
     8  H    0.133502  -0.148039   0.016299  -0.000799   0.000914  -0.003269
     9  H   -0.132154   0.199972  -0.026118  -0.003657   0.000619   0.009176
    10  H   -0.018941  -0.110632   0.008556   0.001361  -0.005628   0.003370
    11  C   -4.645003   2.124777   0.238133   0.008205   0.014223  -0.031399
    12  O   -0.012532  -0.011150   0.002095  -0.002608  -0.000096   0.003196
    13  N   -3.300861   1.599597   0.077034  -0.007386   0.003602  -0.008441
    14  H   -0.047510  -0.027618   0.003932   0.001522  -0.000880  -0.001520
    15  H   -0.002394   0.074572  -0.051006  -0.000177   0.001929   0.002068
    16  Cu  -1.447240   0.934207  -0.253253  -0.005775   0.000716  -0.001351
    17  H   -0.001838   0.001213   0.000044  -0.000005   0.000008   0.000004
    18  H   -0.012386   0.000926  -0.000609   0.000026  -0.000012  -0.000035
    19  H    0.002041  -0.000201   0.000069  -0.000004   0.000000   0.000008
    20  C   -0.008510   0.001705   0.000280   0.000006   0.000005  -0.000008
    21  C   -0.084024   0.030301   0.001218  -0.000025   0.000013  -0.000044
    22  H   -0.000071  -0.000022  -0.000010   0.000000   0.000000  -0.000001
    23  C   -0.004006   0.000640  -0.000156   0.000001  -0.000001  -0.000006
    24  H    0.000351  -0.000080   0.000023   0.000000   0.000000   0.000000
    25  O   -0.003235   0.000551   0.000028   0.000000   0.000000   0.000000
    26  C    0.167414  -0.043238   0.003705  -0.000102   0.000170   0.000156
    27  H   -0.001085   0.000290   0.000009   0.000000   0.000000   0.000000
    28  N    0.152071  -0.078082  -0.006779   0.000231  -0.000331  -0.000139
    29  C    0.189219  -0.079517  -0.013862   0.000016  -0.000474   0.000140
    30  O   -0.000343   0.007811  -0.002225  -0.000058   0.000002   0.000043
    31  H    0.002507  -0.001137  -0.000079   0.000002  -0.000008   0.000006
    32  H   -0.000269   0.000065  -0.000003   0.000000   0.000000   0.000000
    33  Cl   0.301226  -0.067348   0.011741   0.000087  -0.000002   0.000363
    34  H   -0.472952   0.912113  -0.045360  -0.020925  -0.011071   0.011972
    35  H    1.278992  -0.504736  -0.038749   0.001471   0.002757   0.003802
    36  O    0.020822   0.048871   0.002617  -0.006576   0.002284   0.000593
    37  H   -0.208121   0.045092   0.065026  -0.002777   0.002797  -0.006612
    38  H    0.011979  -0.005060  -0.000893  -0.000015  -0.000010   0.000096
    39  H   -0.059554   0.024404   0.003587   0.000052  -0.000069  -0.000206
    40  H    0.097458  -0.026957   0.001084   0.000022  -0.000039   0.000098
               7          8          9         10         11         12
     1  C    2.185207   0.133502  -0.132154  -0.018941  -4.645003  -0.012532
     2  C   -2.610797  -0.148039   0.199972  -0.110632   2.124777  -0.011150
     3  C   -0.100631   0.016299  -0.026118   0.008556   0.238133   0.002095
     4  H    0.051689  -0.000799  -0.003657   0.001361   0.008205  -0.002608
     5  H   -0.049683   0.000914   0.000619  -0.005628   0.014223  -0.000096
     6  H   -0.042102  -0.003269   0.009176   0.003370  -0.031399   0.003196
     7  C    6.958688   0.401050   0.275622   0.467213  -0.463699   0.012570
     8  H    0.401050   0.590210  -0.055852  -0.021652  -0.018872   0.001281
     9  H    0.275622  -0.055852   0.549385  -0.031494  -0.042721   0.001212
    10  H    0.467213  -0.021652  -0.031494   0.493822   0.011724   0.000139
    11  C   -0.463699  -0.018872  -0.042721   0.011724   8.090267   0.306333
    12  O    0.012570   0.001281   0.001212   0.000139   0.306333   7.777538
    13  N   -0.153710   0.007406  -0.017200   0.023540   1.004484  -0.047161
    14  H    0.033067   0.006841  -0.001792   0.001003   0.000032  -0.005116
    15  H   -0.019713  -0.006474   0.005641  -0.003369  -0.061703  -0.005192
    16  Cu  -0.189114  -0.045414   0.042055  -0.008385  -0.601221   0.310940
    17  H   -0.000484   0.000101   0.000002  -0.000055   0.002597   0.000199
    18  H    0.000397  -0.000669   0.000122  -0.000004  -0.008692  -0.001110
    19  H   -0.000198   0.000166  -0.000028  -0.000018   0.002344   0.000125
    20  C    0.001092   0.000286  -0.000425   0.000150   0.008298   0.002267
    21  C   -0.005133  -0.010755   0.000118   0.000347   0.056966   0.012130
    22  H    0.000062  -0.000065   0.000008   0.000000  -0.000133   0.000010
    23  C   -0.000076  -0.000332   0.000280  -0.000017  -0.005334  -0.001082
    24  H   -0.000123   0.000176  -0.000017  -0.000007   0.000112   0.000027
    25  O    0.000976  -0.000200  -0.000527   0.000125   0.002579   0.000655
    26  C    0.003737   0.005453  -0.000456   0.000131  -0.051617  -0.021603
    27  H   -0.000003  -0.000071  -0.000010   0.000007   0.000272   0.000092
    28  N    0.022028   0.006322   0.002503  -0.000172  -0.147552   0.003521
    29  C    0.020649   0.015289   0.003987  -0.001414  -0.241965  -0.040545
    30  O   -0.004985   0.000911   0.000186  -0.000319  -0.042305  -0.003848
    31  H    0.000650   0.000003   0.000060   0.000021  -0.002875  -0.000511
    32  H   -0.000033   0.000004   0.000003   0.000000  -0.000010  -0.000012
    33  Cl   0.008184   0.007638  -0.000679  -0.000046   0.084431  -0.026280
    34  H   -0.216554  -0.019651   0.022501  -0.008359   0.023808   0.000188
    35  H    0.089503   0.006276  -0.007378  -0.003569  -0.318691  -0.004367
    36  O   -0.034763  -0.002195   0.002678   0.000062   0.293115  -0.076573
    37  H   -0.018978  -0.000707   0.002225   0.000035   0.127347   0.005303
    38  H    0.004856  -0.002452   0.000249   0.000318  -0.002606  -0.001801
    39  H   -0.003751  -0.006881   0.000367   0.000839   0.024012   0.002931
    40  H   -0.000486   0.005681  -0.000116  -0.000279  -0.013467  -0.000349
              13         14         15         16         17         18
     1  C   -3.300861  -0.047510  -0.002394  -1.447240  -0.001838  -0.012386
     2  C    1.599597  -0.027618   0.074572   0.934207   0.001213   0.000926
     3  C    0.077034   0.003932  -0.051006  -0.253253   0.000044  -0.000609
     4  H   -0.007386   0.001522  -0.000177  -0.005775  -0.000005   0.000026
     5  H    0.003602  -0.000880   0.001929   0.000716   0.000008  -0.000012
     6  H   -0.008441  -0.001520   0.002068  -0.001351   0.000004  -0.000035
     7  C   -0.153710   0.033067  -0.019713  -0.189114  -0.000484   0.000397
     8  H    0.007406   0.006841  -0.006474  -0.045414   0.000101  -0.000669
     9  H   -0.017200  -0.001792   0.005641   0.042055   0.000002   0.000122
    10  H    0.023540   0.001003  -0.003369  -0.008385  -0.000055  -0.000004
    11  C    1.004484   0.000032  -0.061703  -0.601221   0.002597  -0.008692
    12  O   -0.047161  -0.005116  -0.005192   0.310940   0.000199  -0.001110
    13  N    7.564589   0.376687   0.289081  -0.197197   0.001513  -0.008570
    14  H    0.376687   0.375915  -0.043888   0.026763   0.000485  -0.000125
    15  H    0.289081  -0.043888   0.422410   0.066982  -0.000295   0.001702
    16  Cu  -0.197197   0.026763   0.066982  32.052870   0.036898   0.037047
    17  H    0.001513   0.000485  -0.000295   0.036898   0.521885  -0.020814
    18  H   -0.008570  -0.000125   0.001702   0.037047  -0.020814   0.669372
    19  H    0.000966   0.000358  -0.000318   0.012292   0.014664  -0.065701
    20  C    0.013738   0.003603  -0.005696   0.149912  -0.076744   0.329881
    21  C    0.043980  -0.007258  -0.001710   0.206949   0.623209  -0.101052
    22  H   -0.000333   0.000013   0.000021   0.000235   0.011485  -0.003625
    23  C   -0.004552  -0.000656   0.002000  -0.127687  -0.063457   0.027981
    24  H    0.000184  -0.000053   0.000006   0.001734  -0.009878  -0.004501
    25  O    0.001949   0.000234  -0.000206  -0.026760   0.001869  -0.006298
    26  C   -0.074519   0.024171  -0.003093   0.091325  -0.146515   0.001687
    27  H    0.000618  -0.000038  -0.000097  -0.004065  -0.000662  -0.031573
    28  N   -0.095461  -0.006131   0.017506  -0.267667  -0.033007   0.020889
    29  C   -0.126949  -0.013905   0.031960  -1.070355  -0.063221   0.075007
    30  O   -0.013214  -0.000199  -0.000388   0.307089   0.000246   0.003697
    31  H   -0.000359   0.000045   0.000114  -0.004509  -0.001001   0.001470
    32  H   -0.000047   0.000001   0.000048  -0.003708  -0.014954   0.006169
    33  Cl   0.069832   0.017003  -0.005575  -1.104262  -0.000652   0.010468
    34  H    0.017752  -0.001996  -0.005041   0.059737   0.000036   0.000147
    35  H   -0.231205  -0.008304   0.012801  -0.025052  -0.000005  -0.000689
    36  O    0.010239  -0.001909   0.000004  -0.024002   0.000001   0.000074
    37  H    0.039888   0.004339  -0.001880  -0.046357   0.000017  -0.000032
    38  H   -0.006089   0.001134   0.001439   0.014771  -0.007598   0.007708
    39  H    0.033409   0.000713  -0.013220   0.047067   0.001985   0.000587
    40  H   -0.015585   0.000928  -0.000488  -0.118381  -0.002114  -0.016469
              19         20         21         22         23         24
     1  C    0.002041  -0.008510  -0.084024  -0.000071  -0.004006   0.000351
     2  C   -0.000201   0.001705   0.030301  -0.000022   0.000640  -0.000080
     3  C    0.000069   0.000280   0.001218  -0.000010  -0.000156   0.000023
     4  H   -0.000004   0.000006  -0.000025   0.000000   0.000001   0.000000
     5  H    0.000000   0.000005   0.000013   0.000000  -0.000001   0.000000
     6  H    0.000008  -0.000008  -0.000044  -0.000001  -0.000006   0.000000
     7  C   -0.000198   0.001092  -0.005133   0.000062  -0.000076  -0.000123
     8  H    0.000166   0.000286  -0.010755  -0.000065  -0.000332   0.000176
     9  H   -0.000028  -0.000425   0.000118   0.000008   0.000280  -0.000017
    10  H   -0.000018   0.000150   0.000347   0.000000  -0.000017  -0.000007
    11  C    0.002344   0.008298   0.056966  -0.000133  -0.005334   0.000112
    12  O    0.000125   0.002267   0.012130   0.000010  -0.001082   0.000027
    13  N    0.000966   0.013738   0.043980  -0.000333  -0.004552   0.000184
    14  H    0.000358   0.003603  -0.007258   0.000013  -0.000656  -0.000053
    15  H   -0.000318  -0.005696  -0.001710   0.000021   0.002000   0.000006
    16  Cu   0.012292   0.149912   0.206949   0.000235  -0.127687   0.001734
    17  H    0.014664  -0.076744   0.623209   0.011485  -0.063457  -0.009878
    18  H   -0.065701   0.329881  -0.101052  -0.003625   0.027981  -0.004501
    19  H    0.538532   0.332907   0.125204   0.003587  -0.029904  -0.001089
    20  C    0.332907   6.524182  -0.795286  -0.008416  -0.393398  -0.008470
    21  C    0.125204  -0.795286   9.513002   0.071054  -0.069208   0.020648
    22  H    0.003587  -0.008416   0.071054   0.539798   0.375556  -0.048897
    23  C   -0.029904  -0.393398  -0.069208   0.375556   6.088477   0.389878
    24  H   -0.001089  -0.008470   0.020648  -0.048897   0.389878   0.554238
    25  O    0.008748  -0.051604   0.026115  -0.014839   0.063578   0.000655
    26  C    0.000409   0.824700  -5.709792  -0.038270  -0.489300  -0.059066
    27  H   -0.023645   0.410654  -0.030550   0.006219   0.012220  -0.000642
    28  N   -0.039312  -0.012684   0.651918   0.005721   0.192762  -0.002936
    29  C   -0.067423  -0.669565   1.089534  -0.037102   0.504949   0.033495
    30  O    0.002231  -0.013030   0.049068   0.001099  -0.002175   0.000680
    31  H   -0.001315  -0.004272   0.023802  -0.002270  -0.010246   0.001115
    32  H    0.002929  -0.012781  -0.086804  -0.038648   0.420163  -0.015878
    33  Cl   0.001748  -0.066955   0.050192   0.000206   0.005899  -0.000095
    34  H    0.000004  -0.000116   0.000803   0.000001   0.000051  -0.000018
    35  H    0.000074  -0.000756  -0.001770   0.000001  -0.000002   0.000008
    36  O   -0.000009  -0.000031   0.000495   0.000001   0.000006   0.000000
    37  H    0.000023   0.000018   0.000366  -0.000001  -0.000026   0.000000
    38  H   -0.000207   0.046167  -0.201540   0.002053  -0.093999  -0.003403
    39  H   -0.000909   0.020304   0.061957   0.000466   0.002609  -0.001560
    40  H    0.006896  -0.013394  -0.007605  -0.000424  -0.036160   0.000948
              25         26         27         28         29         30
     1  C   -0.003235   0.167414  -0.001085   0.152071   0.189219  -0.000343
     2  C    0.000551  -0.043238   0.000290  -0.078082  -0.079517   0.007811
     3  C    0.000028   0.003705   0.000009  -0.006779  -0.013862  -0.002225
     4  H    0.000000  -0.000102   0.000000   0.000231   0.000016  -0.000058
     5  H    0.000000   0.000170   0.000000  -0.000331  -0.000474   0.000002
     6  H    0.000000   0.000156   0.000000  -0.000139   0.000140   0.000043
     7  C    0.000976   0.003737  -0.000003   0.022028   0.020649  -0.004985
     8  H   -0.000200   0.005453  -0.000071   0.006322   0.015289   0.000911
     9  H   -0.000527  -0.000456  -0.000010   0.002503   0.003987   0.000186
    10  H    0.000125   0.000131   0.000007  -0.000172  -0.001414  -0.000319
    11  C    0.002579  -0.051617   0.000272  -0.147552  -0.241965  -0.042305
    12  O    0.000655  -0.021603   0.000092   0.003521  -0.040545  -0.003848
    13  N    0.001949  -0.074519   0.000618  -0.095461  -0.126949  -0.013214
    14  H    0.000234   0.024171  -0.000038  -0.006131  -0.013905  -0.000199
    15  H   -0.000206  -0.003093  -0.000097   0.017506   0.031960  -0.000388
    16  Cu  -0.026760   0.091325  -0.004065  -0.267667  -1.070355   0.307089
    17  H    0.001869  -0.146515  -0.000662  -0.033007  -0.063221   0.000246
    18  H   -0.006298   0.001687  -0.031573   0.020889   0.075007   0.003697
    19  H    0.008748   0.000409  -0.023645  -0.039312  -0.067423   0.002231
    20  C   -0.051604   0.824700   0.410654  -0.012684  -0.669565  -0.013030
    21  C    0.026115  -5.709792  -0.030550   0.651918   1.089534   0.049068
    22  H   -0.014839  -0.038270   0.006219   0.005721  -0.037102   0.001099
    23  C    0.063578  -0.489300   0.012220   0.192762   0.504949  -0.002175
    24  H    0.000655  -0.059066  -0.000642  -0.002936   0.033495   0.000680
    25  O    7.735071  -0.080093   0.001522   0.014210   0.347676  -0.098828
    26  C   -0.080093  18.881712  -0.073863  -2.022372  -4.796303  -0.009142
    27  H    0.001522  -0.073863   0.503222   0.027786   0.017058   0.000212
    28  N    0.014210  -2.022372   0.027786   7.152500   0.730642  -0.066386
    29  C    0.347676  -4.796303   0.017058   0.730642   9.383207   0.302936
    30  O   -0.098828  -0.009142   0.000212  -0.066386   0.302936   7.862099
    31  H    0.247097  -0.102576   0.000278   0.001075   0.094454  -0.007952
    32  H    0.002422   0.033421  -0.004068  -0.001193   0.009592   0.000089
    33  Cl   0.002914  -0.120177   0.000869   0.096228   0.259444  -0.028070
    34  H   -0.000020  -0.000658   0.000003  -0.001833   0.001111   0.000338
    35  H   -0.000092   0.001333  -0.000038   0.004886   0.007750   0.001083
    36  O    0.000004  -0.002418   0.000002   0.000119   0.000154  -0.000704
    37  H    0.000016   0.000339  -0.000001  -0.001559  -0.002655  -0.000698
    38  H   -0.020090   0.881146  -0.006281  -0.149624  -0.213726  -0.018408
    39  H    0.001534  -0.111916   0.001453   0.382718  -0.083707   0.002861
    40  H   -0.003205   0.081528  -0.005339   0.314834   0.029000  -0.009517
              31         32         33         34         35         36
     1  C    0.002507  -0.000269   0.301226  -0.472952   1.278992   0.020822
     2  C   -0.001137   0.000065  -0.067348   0.912113  -0.504736   0.048871
     3  C   -0.000079  -0.000003   0.011741  -0.045360  -0.038749   0.002617
     4  H    0.000002   0.000000   0.000087  -0.020925   0.001471  -0.006576
     5  H   -0.000008   0.000000  -0.000002  -0.011071   0.002757   0.002284
     6  H    0.000006   0.000000   0.000363   0.011972   0.003802   0.000593
     7  C    0.000650  -0.000033   0.008184  -0.216554   0.089503  -0.034763
     8  H    0.000003   0.000004   0.007638  -0.019651   0.006276  -0.002195
     9  H    0.000060   0.000003  -0.000679   0.022501  -0.007378   0.002678
    10  H    0.000021   0.000000  -0.000046  -0.008359  -0.003569   0.000062
    11  C   -0.002875  -0.000010   0.084431   0.023808  -0.318691   0.293115
    12  O   -0.000511  -0.000012  -0.026280   0.000188  -0.004367  -0.076573
    13  N   -0.000359  -0.000047   0.069832   0.017752  -0.231205   0.010239
    14  H    0.000045   0.000001   0.017003  -0.001996  -0.008304  -0.001909
    15  H    0.000114   0.000048  -0.005575  -0.005041   0.012801   0.000004
    16  Cu  -0.004509  -0.003708  -1.104262   0.059737  -0.025052  -0.024002
    17  H   -0.001001  -0.014954  -0.000652   0.000036  -0.000005   0.000001
    18  H    0.001470   0.006169   0.010468   0.000147  -0.000689   0.000074
    19  H   -0.001315   0.002929   0.001748   0.000004   0.000074  -0.000009
    20  C   -0.004272  -0.012781  -0.066955  -0.000116  -0.000756  -0.000031
    21  C    0.023802  -0.086804   0.050192   0.000803  -0.001770   0.000495
    22  H   -0.002270  -0.038648   0.000206   0.000001   0.000001   0.000001
    23  C   -0.010246   0.420163   0.005899   0.000051  -0.000002   0.000006
    24  H    0.001115  -0.015878  -0.000095  -0.000018   0.000008   0.000000
    25  O    0.247097   0.002422   0.002914  -0.000020  -0.000092   0.000004
    26  C   -0.102576   0.033421  -0.120177  -0.000658   0.001333  -0.002418
    27  H    0.000278  -0.004068   0.000869   0.000003  -0.000038   0.000002
    28  N    0.001075  -0.001193   0.096228  -0.001833   0.004886   0.000119
    29  C    0.094454   0.009592   0.259444   0.001111   0.007750   0.000154
    30  O   -0.007952   0.000089  -0.028070   0.000338   0.001083  -0.000704
    31  H    0.392156  -0.000233   0.001404   0.000012   0.000022  -0.000046
    32  H   -0.000233   0.533970   0.000267   0.000007  -0.000007   0.000000
    33  Cl   0.001404   0.000267  18.189479  -0.003216   0.007275   0.002538
    34  H    0.000012   0.000007  -0.003216   0.538992  -0.032596   0.002740
    35  H    0.000022  -0.000007   0.007275  -0.032596   0.461544   0.003003
    36  O   -0.000046   0.000000   0.002538   0.002740   0.003003   7.661189
    37  H   -0.000021   0.000001   0.002016   0.002845  -0.031676   0.241212
    38  H    0.005303   0.001456  -0.004087   0.000558   0.000149  -0.000183
    39  H   -0.001560  -0.000336  -0.009698   0.001620  -0.003295   0.000472
    40  H    0.001377   0.001053   0.083210  -0.000913   0.002888  -0.000136
              37         38         39         40
     1  C   -0.208121   0.011979  -0.059554   0.097458
     2  C    0.045092  -0.005060   0.024404  -0.026957
     3  C    0.065026  -0.000893   0.003587   0.001084
     4  H   -0.002777  -0.000015   0.000052   0.000022
     5  H    0.002797  -0.000010  -0.000069  -0.000039
     6  H   -0.006612   0.000096  -0.000206   0.000098
     7  C   -0.018978   0.004856  -0.003751  -0.000486
     8  H   -0.000707  -0.002452  -0.006881   0.005681
     9  H    0.002225   0.000249   0.000367  -0.000116
    10  H    0.000035   0.000318   0.000839  -0.000279
    11  C    0.127347  -0.002606   0.024012  -0.013467
    12  O    0.005303  -0.001801   0.002931  -0.000349
    13  N    0.039888  -0.006089   0.033409  -0.015585
    14  H    0.004339   0.001134   0.000713   0.000928
    15  H   -0.001880   0.001439  -0.013220  -0.000488
    16  Cu  -0.046357   0.014771   0.047067  -0.118381
    17  H    0.000017  -0.007598   0.001985  -0.002114
    18  H   -0.000032   0.007708   0.000587  -0.016469
    19  H    0.000023  -0.000207  -0.000909   0.006896
    20  C    0.000018   0.046167   0.020304  -0.013394
    21  C    0.000366  -0.201540   0.061957  -0.007605
    22  H   -0.000001   0.002053   0.000466  -0.000424
    23  C   -0.000026  -0.093999   0.002609  -0.036160
    24  H    0.000000  -0.003403  -0.001560   0.000948
    25  O    0.000016  -0.020090   0.001534  -0.003205
    26  C    0.000339   0.881146  -0.111916   0.081528
    27  H   -0.000001  -0.006281   0.001453  -0.005339
    28  N   -0.001559  -0.149624   0.382718   0.314834
    29  C   -0.002655  -0.213726  -0.083707   0.029000
    30  O   -0.000698  -0.018408   0.002861  -0.009517
    31  H   -0.000021   0.005303  -0.001560   0.001377
    32  H    0.000001   0.001456  -0.000336   0.001053
    33  Cl   0.002016  -0.004087  -0.009698   0.083210
    34  H    0.002845   0.000558   0.001620  -0.000913
    35  H   -0.031676   0.000149  -0.003295   0.002888
    36  O    0.241212  -0.000183   0.000472  -0.000136
    37  H    0.430033   0.000052   0.000284  -0.000022
    38  H    0.000052   0.445971  -0.012718   0.014326
    39  H    0.000284  -0.012718   0.377947  -0.041920
    40  H   -0.000022   0.014326  -0.041920   0.416850
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.030086   0.018266   0.015478  -0.000246   0.000027   0.000038
     2  C    0.018266  -0.020239  -0.007700   0.000417  -0.000014   0.000000
     3  C    0.015478  -0.007700  -0.004810   0.000078   0.000018  -0.000215
     4  H   -0.000246   0.000417   0.000078  -0.000018   0.000014  -0.000023
     5  H    0.000027  -0.000014   0.000018   0.000014   0.000043   0.000019
     6  H    0.000038   0.000000  -0.000215  -0.000023   0.000019   0.000075
     7  C   -0.014522   0.014927   0.005711  -0.000141  -0.000178   0.000006
     8  H   -0.002908   0.003137   0.000570  -0.000013  -0.000004   0.000026
     9  H   -0.000481  -0.000512   0.000369   0.000030  -0.000006  -0.000046
    10  H    0.000744  -0.000271  -0.000130  -0.000002  -0.000010  -0.000011
    11  C    0.044090  -0.017157  -0.010285  -0.000143   0.000165   0.000261
    12  O    0.004726   0.001979   0.000848   0.000020  -0.000003  -0.000064
    13  N   -0.003930  -0.008498  -0.005435  -0.000022   0.000005   0.000051
    14  H   -0.000641   0.000359   0.000026  -0.000015  -0.000005   0.000019
    15  H   -0.001807   0.001626   0.000924   0.000020  -0.000022   0.000021
    16  Cu  -0.037153   0.014869   0.004029   0.000044   0.000021  -0.000018
    17  H    0.000089  -0.000016   0.000000   0.000000   0.000000   0.000000
    18  H    0.000130   0.000003   0.000001   0.000000   0.000000   0.000000
    19  H    0.000063  -0.000025  -0.000002   0.000000   0.000000   0.000000
    20  C   -0.000173  -0.000043  -0.000012   0.000000   0.000000   0.000000
    21  C    0.000216   0.000159   0.000012   0.000001   0.000000  -0.000002
    22  H   -0.000011   0.000011   0.000001   0.000000   0.000000   0.000000
    23  C   -0.000301   0.000085   0.000003   0.000000   0.000000   0.000000
    24  H    0.000008  -0.000009  -0.000001   0.000000   0.000000   0.000000
    25  O   -0.000067  -0.000022  -0.000003   0.000000   0.000000   0.000000
    26  C    0.005236  -0.004301  -0.000508  -0.000007   0.000002   0.000007
    27  H   -0.000039   0.000007   0.000000   0.000000   0.000000   0.000000
    28  N   -0.001244   0.003746   0.000658   0.000002  -0.000001  -0.000001
    29  C   -0.007797   0.004503   0.000579   0.000002  -0.000001   0.000004
    30  O   -0.002545  -0.000163  -0.000094   0.000000   0.000001   0.000001
    31  H   -0.000086   0.000019   0.000001   0.000000   0.000000   0.000000
    32  H    0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
    33  Cl   0.003080  -0.001265  -0.000114  -0.000003  -0.000002   0.000004
    34  H    0.001823  -0.001474  -0.000308   0.000041  -0.000004  -0.000033
    35  H   -0.005561   0.002863   0.000905  -0.000050   0.000000   0.000038
    36  O   -0.000486   0.000613   0.001005   0.000044   0.000002  -0.000187
    37  H    0.002636  -0.001021  -0.001469  -0.000031  -0.000010   0.000142
    38  H    0.000602  -0.000308  -0.000005   0.000000  -0.000001   0.000002
    39  H    0.000382  -0.000361  -0.000077   0.000001   0.000002  -0.000005
    40  H    0.000997  -0.000237  -0.000001  -0.000001   0.000001  -0.000001
               7          8          9         10         11         12
     1  C   -0.014522  -0.002908  -0.000481   0.000744   0.044090   0.004726
     2  C    0.014927   0.003137  -0.000512  -0.000271  -0.017157   0.001979
     3  C    0.005711   0.000570   0.000369  -0.000130  -0.010285   0.000848
     4  H   -0.000141  -0.000013   0.000030  -0.000002  -0.000143   0.000020
     5  H   -0.000178  -0.000004  -0.000006  -0.000010   0.000165  -0.000003
     6  H    0.000006   0.000026  -0.000046  -0.000011   0.000261  -0.000064
     7  C   -0.014100  -0.002457   0.000699  -0.000079   0.011874  -0.002086
     8  H   -0.002457  -0.000481   0.000141  -0.000094   0.002226  -0.000551
     9  H    0.000699   0.000141  -0.000231   0.000225  -0.000080   0.000519
    10  H   -0.000079  -0.000094   0.000225  -0.000290  -0.000215  -0.000017
    11  C    0.011874   0.002226  -0.000080  -0.000215  -0.051376  -0.001098
    12  O   -0.002086  -0.000551   0.000519  -0.000017  -0.001098   0.077932
    13  N    0.005743   0.001748  -0.000085  -0.000427  -0.015695  -0.020673
    14  H   -0.000641  -0.000094   0.000029  -0.000029   0.001119  -0.000872
    15  H   -0.001731  -0.000616   0.000032   0.000072   0.003440  -0.000380
    16  Cu  -0.003103  -0.000243  -0.000600   0.000398   0.030526  -0.023063
    17  H    0.000006   0.000004   0.000001   0.000002  -0.000075   0.000010
    18  H   -0.000016  -0.000006   0.000004  -0.000001  -0.000141   0.000017
    19  H    0.000007   0.000008  -0.000001   0.000000  -0.000106  -0.000040
    20  C    0.000055   0.000050  -0.000011   0.000000  -0.000217  -0.000092
    21  C   -0.000060  -0.000101   0.000058  -0.000001  -0.000169   0.000544
    22  H   -0.000003  -0.000007   0.000001   0.000000   0.000015   0.000011
    23  C   -0.000019  -0.000042  -0.000002  -0.000001   0.000265  -0.000035
    24  H    0.000003   0.000008   0.000000  -0.000001  -0.000012   0.000000
    25  O    0.000013   0.000018  -0.000008  -0.000001  -0.000054  -0.000167
    26  C    0.002391   0.001482  -0.000374  -0.000025  -0.007201  -0.003103
    27  H   -0.000001  -0.000002   0.000000   0.000000   0.000031  -0.000001
    28  N   -0.002291  -0.001412   0.000273  -0.000006   0.007150   0.003921
    29  C   -0.002688  -0.001400   0.000260   0.000004   0.011693   0.001261
    30  O    0.000234   0.000182  -0.000128  -0.000021   0.001966  -0.007830
    31  H   -0.000024  -0.000009  -0.000001   0.000000   0.000169  -0.000101
    32  H    0.000000   0.000000   0.000000   0.000000  -0.000003   0.000001
    33  Cl   0.000301   0.000075  -0.000023   0.000002  -0.001153  -0.000275
    34  H    0.001291   0.000263  -0.000109   0.000099  -0.001281   0.000275
    35  H   -0.001088  -0.000143  -0.000097   0.000063   0.004268  -0.000373
    36  O   -0.000471  -0.000073   0.000181   0.000003  -0.002095   0.000683
    37  H    0.000520   0.000061   0.000002  -0.000014  -0.001155  -0.000212
    38  H    0.000107   0.000088  -0.000031   0.000018  -0.000320  -0.000036
    39  H    0.000299   0.000161   0.000010  -0.000010  -0.000840   0.000290
    40  H    0.000084   0.000070  -0.000001   0.000000  -0.000657   0.000244
              13         14         15         16         17         18
     1  C   -0.003930  -0.000641  -0.001807  -0.037153   0.000089   0.000130
     2  C   -0.008498   0.000359   0.001626   0.014869  -0.000016   0.000003
     3  C   -0.005435   0.000026   0.000924   0.004029   0.000000   0.000001
     4  H   -0.000022  -0.000015   0.000020   0.000044   0.000000   0.000000
     5  H    0.000005  -0.000005  -0.000022   0.000021   0.000000   0.000000
     6  H    0.000051   0.000019   0.000021  -0.000018   0.000000   0.000000
     7  C    0.005743  -0.000641  -0.001731  -0.003103   0.000006  -0.000016
     8  H    0.001748  -0.000094  -0.000616  -0.000243   0.000004  -0.000006
     9  H   -0.000085   0.000029   0.000032  -0.000600   0.000001   0.000004
    10  H   -0.000427  -0.000029   0.000072   0.000398   0.000002  -0.000001
    11  C   -0.015695   0.001119   0.003440   0.030526  -0.000075  -0.000141
    12  O   -0.020673  -0.000872  -0.000380  -0.023063   0.000010   0.000017
    13  N    0.117406   0.001447   0.003407   0.000351  -0.000041   0.000008
    14  H    0.001447  -0.003140  -0.000198  -0.000926  -0.000021  -0.000046
    15  H    0.003407  -0.000198  -0.003620  -0.002335  -0.000012   0.000006
    16  Cu   0.000351  -0.000926  -0.002335   0.819065  -0.001010  -0.001241
    17  H   -0.000041  -0.000021  -0.000012  -0.001010  -0.000129  -0.000077
    18  H    0.000008  -0.000046   0.000006  -0.001241  -0.000077  -0.000546
    19  H   -0.000040  -0.000002   0.000010  -0.001334  -0.000141  -0.000048
    20  C   -0.000350   0.000111   0.000156  -0.003037  -0.000907  -0.000102
    21  C   -0.001319  -0.000139  -0.000155   0.008891   0.002215   0.000919
    22  H    0.000014  -0.000001  -0.000008   0.000473   0.000057   0.000007
    23  C    0.000347   0.000030  -0.000025   0.004495  -0.000032   0.000093
    24  H   -0.000028   0.000002   0.000010  -0.000163  -0.000028   0.000006
    25  O    0.000036   0.000012   0.000026  -0.001300  -0.000056   0.000027
    26  C    0.001457   0.000784   0.001869  -0.041976  -0.003174  -0.001630
    27  H    0.000007   0.000008   0.000001   0.000661   0.000066   0.000155
    28  N   -0.007947  -0.001169  -0.002756   0.012161   0.001129   0.001331
    29  C    0.006064  -0.000571  -0.001863   0.037283   0.002115   0.000543
    30  O    0.003948   0.000352   0.000357  -0.022508  -0.000081  -0.000087
    31  H    0.000079  -0.000003  -0.000010  -0.000160   0.000006  -0.000005
    32  H   -0.000007   0.000000   0.000002  -0.000007   0.000040  -0.000040
    33  Cl  -0.002333   0.000430   0.000059   0.013974   0.000069   0.000755
    34  H   -0.000783   0.000057   0.000257   0.000051  -0.000001   0.000000
    35  H    0.003020   0.000088  -0.000409  -0.003276   0.000004   0.000010
    36  O   -0.001307  -0.000110  -0.000093  -0.000129   0.000000  -0.000001
    37  H   -0.000231  -0.000004   0.000048   0.001899  -0.000001  -0.000002
    38  H   -0.000012  -0.000022  -0.000007  -0.003644  -0.000115  -0.000096
    39  H   -0.001975   0.000143   0.000463   0.000199  -0.000032   0.000056
    40  H   -0.001627   0.000064   0.000263  -0.003413   0.000021  -0.000223
              19         20         21         22         23         24
     1  C    0.000063  -0.000173   0.000216  -0.000011  -0.000301   0.000008
     2  C   -0.000025  -0.000043   0.000159   0.000011   0.000085  -0.000009
     3  C   -0.000002  -0.000012   0.000012   0.000001   0.000003  -0.000001
     4  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000  -0.000002   0.000000   0.000000   0.000000
     7  C    0.000007   0.000055  -0.000060  -0.000003  -0.000019   0.000003
     8  H    0.000008   0.000050  -0.000101  -0.000007  -0.000042   0.000008
     9  H   -0.000001  -0.000011   0.000058   0.000001  -0.000002   0.000000
    10  H    0.000000   0.000000  -0.000001   0.000000  -0.000001  -0.000001
    11  C   -0.000106  -0.000217  -0.000169   0.000015   0.000265  -0.000012
    12  O   -0.000040  -0.000092   0.000544   0.000011  -0.000035   0.000000
    13  N   -0.000040  -0.000350  -0.001319   0.000014   0.000347  -0.000028
    14  H   -0.000002   0.000111  -0.000139  -0.000001   0.000030   0.000002
    15  H    0.000010   0.000156  -0.000155  -0.000008  -0.000025   0.000010
    16  Cu  -0.001334  -0.003037   0.008891   0.000473   0.004495  -0.000163
    17  H   -0.000141  -0.000907   0.002215   0.000057  -0.000032  -0.000028
    18  H   -0.000048  -0.000102   0.000919   0.000007   0.000093   0.000006
    19  H   -0.000349  -0.000418  -0.000207   0.000089   0.000962  -0.000022
    20  C   -0.000418  -0.003482  -0.002546  -0.000150   0.004764  -0.000130
    21  C   -0.000207  -0.002546   0.015417   0.001420  -0.006656  -0.000798
    22  H    0.000089  -0.000150   0.001420  -0.000105  -0.001275   0.000022
    23  C    0.000962   0.004764  -0.006656  -0.001275  -0.002316   0.000758
    24  H   -0.000022  -0.000130  -0.000798   0.000022   0.000758  -0.000019
    25  O   -0.000053   0.000310  -0.002304  -0.000061   0.000340  -0.000007
    26  C   -0.001872  -0.004944  -0.014537   0.000244   0.015069  -0.000233
    27  H    0.000102   0.000193  -0.000374  -0.000054  -0.000404   0.000008
    28  N    0.000625   0.003929   0.003532  -0.000161  -0.005289   0.000175
    29  C    0.002548   0.008968   0.003977  -0.000508  -0.011768   0.000642
    30  O    0.000141   0.000525  -0.003851  -0.000085   0.000390  -0.000005
    31  H    0.000047   0.000287  -0.000290  -0.000014   0.000071   0.000019
    32  H   -0.000020  -0.000483   0.000510   0.000071  -0.000277  -0.000077
    33  Cl   0.000169  -0.000322  -0.002282  -0.000026  -0.000211   0.000003
    34  H   -0.000001  -0.000011   0.000025   0.000001   0.000003  -0.000001
    35  H    0.000006   0.000005  -0.000027  -0.000001  -0.000011   0.000001
    36  O   -0.000001   0.000002   0.000005   0.000000   0.000000   0.000000
    37  H   -0.000001   0.000000   0.000000   0.000000   0.000001   0.000000
    38  H   -0.000112  -0.000532   0.000599   0.000108   0.000899  -0.000068
    39  H   -0.000049  -0.000571   0.000261   0.000043   0.000284  -0.000060
    40  H   -0.000034  -0.001219   0.000016   0.000029   0.000128  -0.000039
              25         26         27         28         29         30
     1  C   -0.000067   0.005236  -0.000039  -0.001244  -0.007797  -0.002545
     2  C   -0.000022  -0.004301   0.000007   0.003746   0.004503  -0.000163
     3  C   -0.000003  -0.000508   0.000000   0.000658   0.000579  -0.000094
     4  H    0.000000  -0.000007   0.000000   0.000002   0.000002   0.000000
     5  H    0.000000   0.000002   0.000000  -0.000001  -0.000001   0.000001
     6  H    0.000000   0.000007   0.000000  -0.000001   0.000004   0.000001
     7  C    0.000013   0.002391  -0.000001  -0.002291  -0.002688   0.000234
     8  H    0.000018   0.001482  -0.000002  -0.001412  -0.001400   0.000182
     9  H   -0.000008  -0.000374   0.000000   0.000273   0.000260  -0.000128
    10  H   -0.000001  -0.000025   0.000000  -0.000006   0.000004  -0.000021
    11  C   -0.000054  -0.007201   0.000031   0.007150   0.011693   0.001966
    12  O   -0.000167  -0.003103  -0.000001   0.003921   0.001261  -0.007830
    13  N    0.000036   0.001457   0.000007  -0.007947   0.006064   0.003948
    14  H    0.000012   0.000784   0.000008  -0.001169  -0.000571   0.000352
    15  H    0.000026   0.001869   0.000001  -0.002756  -0.001863   0.000357
    16  Cu  -0.001300  -0.041976   0.000661   0.012161   0.037283  -0.022508
    17  H   -0.000056  -0.003174   0.000066   0.001129   0.002115  -0.000081
    18  H    0.000027  -0.001630   0.000155   0.001331   0.000543  -0.000087
    19  H   -0.000053  -0.001872   0.000102   0.000625   0.002548   0.000141
    20  C    0.000310  -0.004944   0.000193   0.003929   0.008968   0.000525
    21  C   -0.002304  -0.014537  -0.000374   0.003532   0.003977  -0.003851
    22  H   -0.000061   0.000244  -0.000054  -0.000161  -0.000508  -0.000085
    23  C    0.000340   0.015069  -0.000404  -0.005289  -0.011768   0.000390
    24  H   -0.000007  -0.000233   0.000008   0.000175   0.000642  -0.000005
    25  O    0.002506   0.000863   0.000004  -0.001116   0.000597   0.000662
    26  C    0.000863  -0.053553   0.001021   0.005284   0.081685   0.006352
    27  H    0.000004   0.001021  -0.000166  -0.000409  -0.000593   0.000004
    28  N   -0.001116   0.005284  -0.000409   0.108904  -0.033089  -0.018299
    29  C    0.000597   0.081685  -0.000593  -0.033089  -0.103070   0.001107
    30  O    0.000662   0.006352   0.000004  -0.018299   0.001107   0.071696
    31  H    0.000702   0.002825   0.000006  -0.000419  -0.003321   0.000563
    32  H   -0.000034  -0.000277  -0.000042   0.000043   0.000627  -0.000028
    33  Cl  -0.000052   0.006397  -0.000158  -0.005320  -0.001183   0.000090
    34  H   -0.000002  -0.000303   0.000000   0.000462   0.000263  -0.000043
    35  H    0.000001   0.000461  -0.000002  -0.000530  -0.000448  -0.000013
    36  O   -0.000001  -0.000064   0.000000   0.000031   0.000050  -0.000032
    37  H   -0.000001  -0.000069   0.000000   0.000091   0.000112   0.000025
    38  H   -0.000103  -0.002149   0.000077   0.001783   0.002905   0.000093
    39  H   -0.000092  -0.003914   0.000003   0.002875   0.004167  -0.000476
    40  H   -0.000132  -0.001154  -0.000061   0.001876   0.004544  -0.000806
              31         32         33         34         35         36
     1  C   -0.000086   0.000003   0.003080   0.001823  -0.005561  -0.000486
     2  C    0.000019   0.000000  -0.001265  -0.001474   0.002863   0.000613
     3  C    0.000001   0.000000  -0.000114  -0.000308   0.000905   0.001005
     4  H    0.000000   0.000000  -0.000003   0.000041  -0.000050   0.000044
     5  H    0.000000   0.000000  -0.000002  -0.000004   0.000000   0.000002
     6  H    0.000000   0.000000   0.000004  -0.000033   0.000038  -0.000187
     7  C   -0.000024   0.000000   0.000301   0.001291  -0.001088  -0.000471
     8  H   -0.000009   0.000000   0.000075   0.000263  -0.000143  -0.000073
     9  H   -0.000001   0.000000  -0.000023  -0.000109  -0.000097   0.000181
    10  H    0.000000   0.000000   0.000002   0.000099   0.000063   0.000003
    11  C    0.000169  -0.000003  -0.001153  -0.001281   0.004268  -0.002095
    12  O   -0.000101   0.000001  -0.000275   0.000275  -0.000373   0.000683
    13  N    0.000079  -0.000007  -0.002333  -0.000783   0.003020  -0.001307
    14  H   -0.000003   0.000000   0.000430   0.000057   0.000088  -0.000110
    15  H   -0.000010   0.000002   0.000059   0.000257  -0.000409  -0.000093
    16  Cu  -0.000160  -0.000007   0.013974   0.000051  -0.003276  -0.000129
    17  H    0.000006   0.000040   0.000069  -0.000001   0.000004   0.000000
    18  H   -0.000005  -0.000040   0.000755   0.000000   0.000010  -0.000001
    19  H    0.000047  -0.000020   0.000169  -0.000001   0.000006  -0.000001
    20  C    0.000287  -0.000483  -0.000322  -0.000011   0.000005   0.000002
    21  C   -0.000290   0.000510  -0.002282   0.000025  -0.000027   0.000005
    22  H   -0.000014   0.000071  -0.000026   0.000001  -0.000001   0.000000
    23  C    0.000071  -0.000277  -0.000211   0.000003  -0.000011   0.000000
    24  H    0.000019  -0.000077   0.000003  -0.000001   0.000001   0.000000
    25  O    0.000702  -0.000034  -0.000052  -0.000002   0.000001  -0.000001
    26  C    0.002825  -0.000277   0.006397  -0.000303   0.000461  -0.000064
    27  H    0.000006  -0.000042  -0.000158   0.000000  -0.000002   0.000000
    28  N   -0.000419   0.000043  -0.005320   0.000462  -0.000530   0.000031
    29  C   -0.003321   0.000627  -0.001183   0.000263  -0.000448   0.000050
    30  O    0.000563  -0.000028   0.000090  -0.000043  -0.000013  -0.000032
    31  H   -0.000513   0.000015   0.000027   0.000001  -0.000001  -0.000004
    32  H    0.000015   0.000141   0.000003   0.000000   0.000000   0.000000
    33  Cl   0.000027   0.000003  -0.010895  -0.000001   0.000196  -0.000085
    34  H    0.000001   0.000000  -0.000001  -0.000522   0.000180   0.000109
    35  H   -0.000001   0.000000   0.000196   0.000180   0.000124  -0.000392
    36  O   -0.000004   0.000000  -0.000085   0.000109  -0.000392   0.003329
    37  H    0.000001   0.000000  -0.000043  -0.000115   0.000657  -0.001153
    38  H   -0.000001   0.000039   0.000239  -0.000019   0.000023  -0.000005
    39  H    0.000030  -0.000013  -0.000269  -0.000035   0.000035   0.000016
    40  H    0.000040  -0.000015   0.000616  -0.000013   0.000026   0.000010
              37         38         39         40
     1  C    0.002636   0.000602   0.000382   0.000997
     2  C   -0.001021  -0.000308  -0.000361  -0.000237
     3  C   -0.001469  -0.000005  -0.000077  -0.000001
     4  H   -0.000031   0.000000   0.000001  -0.000001
     5  H   -0.000010  -0.000001   0.000002   0.000001
     6  H    0.000142   0.000002  -0.000005  -0.000001
     7  C    0.000520   0.000107   0.000299   0.000084
     8  H    0.000061   0.000088   0.000161   0.000070
     9  H    0.000002  -0.000031   0.000010  -0.000001
    10  H   -0.000014   0.000018  -0.000010   0.000000
    11  C   -0.001155  -0.000320  -0.000840  -0.000657
    12  O   -0.000212  -0.000036   0.000290   0.000244
    13  N   -0.000231  -0.000012  -0.001975  -0.001627
    14  H   -0.000004  -0.000022   0.000143   0.000064
    15  H    0.000048  -0.000007   0.000463   0.000263
    16  Cu   0.001899  -0.003644   0.000199  -0.003413
    17  H   -0.000001  -0.000115  -0.000032   0.000021
    18  H   -0.000002  -0.000096   0.000056  -0.000223
    19  H   -0.000001  -0.000112  -0.000049  -0.000034
    20  C    0.000000  -0.000532  -0.000571  -0.001219
    21  C    0.000000   0.000599   0.000261   0.000016
    22  H    0.000000   0.000108   0.000043   0.000029
    23  C    0.000001   0.000899   0.000284   0.000128
    24  H    0.000000  -0.000068  -0.000060  -0.000039
    25  O   -0.000001  -0.000103  -0.000092  -0.000132
    26  C   -0.000069  -0.002149  -0.003914  -0.001154
    27  H    0.000000   0.000077   0.000003  -0.000061
    28  N    0.000091   0.001783   0.002875   0.001876
    29  C    0.000112   0.002905   0.004167   0.004544
    30  O    0.000025   0.000093  -0.000476  -0.000806
    31  H    0.000001  -0.000001   0.000030   0.000040
    32  H    0.000000   0.000039  -0.000013  -0.000015
    33  Cl  -0.000043   0.000239  -0.000269   0.000616
    34  H   -0.000115  -0.000019  -0.000035  -0.000013
    35  H    0.000657   0.000023   0.000035   0.000026
    36  O   -0.001153  -0.000005   0.000016   0.000010
    37  H    0.000432  -0.000006  -0.000005  -0.000002
    38  H   -0.000006  -0.000428  -0.000154   0.000074
    39  H   -0.000005  -0.000154  -0.002927  -0.000234
    40  H   -0.000002   0.000074  -0.000234  -0.003022
 Mulliken charges and spin densities:
               1          2
     1  C   -0.764913  -0.011449
     2  C    0.375106   0.003951
     3  C   -0.778625   0.000047
     4  H    0.173850  -0.000004
     5  H    0.184095   0.000058
     6  H    0.169876   0.000110
     7  C   -0.622223  -0.001426
     8  H    0.138547  -0.000339
     9  H    0.201653   0.000007
    10  H    0.201600  -0.000025
    11  C    0.275806   0.007731
    12  O   -0.180816   0.032210
    13  N    0.128753   0.072376
    14  H    0.290109  -0.003569
    15  H    0.301639  -0.002977
    16  Cu   0.172165   0.798751
    17  H    0.224838  -0.000117
    18  H    0.087610  -0.000237
    19  H    0.173957  -0.000100
    20  C   -0.528013  -0.000391
    21  C    0.453167   0.002962
    22  H    0.175528   0.000146
    23  C   -0.755265   0.000326
    24  H    0.152437  -0.000038
    25  O   -0.154534   0.000481
    26  C   -1.045445  -0.011935
    27  H    0.199248   0.000049
    28  N    0.132750   0.078522
    29  C    0.375419   0.008204
    30  O   -0.219887   0.031594
    31  H    0.367996  -0.000051
    32  H    0.167324   0.000170
    33  Cl  -0.777519   0.000476
    34  H    0.243942   0.000141
    35  H    0.327360   0.000552
    36  O   -0.143749  -0.000606
    37  H    0.352849   0.001085
    38  H    0.311058  -0.000517
    39  H    0.357122  -0.002379
    40  H    0.255185  -0.003787
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.437553  -0.010896
     2  C    0.619048   0.004092
     3  C   -0.250804   0.000210
     7  C   -0.080423  -0.001784
    11  C    0.275806   0.007731
    12  O   -0.180816   0.032210
    13  N    0.720501   0.065831
    16  Cu   0.172165   0.798751
    20  C   -0.067198  -0.000680
    21  C    0.678005   0.002845
    23  C   -0.259977   0.000603
    25  O    0.213462   0.000430
    26  C   -0.734387  -0.012452
    28  N    0.745057   0.072357
    29  C    0.375419   0.008204
    30  O   -0.219887   0.031594
    33  Cl  -0.777519   0.000476
    36  O    0.209101   0.000478
 APT charges:
               1
     1  C    0.191083
     2  C    0.213086
     3  C    0.016454
     4  H   -0.013498
     5  H    0.005397
     6  H   -0.008820
     7  C    0.016846
     8  H   -0.014539
     9  H   -0.009354
    10  H    0.003170
    11  C    1.611314
    12  O   -1.199056
    13  N   -0.728812
    14  H    0.263051
    15  H    0.240720
    16  Cu   1.938313
    17  H   -0.054396
    18  H   -0.004685
    19  H   -0.010594
    20  C    0.013637
    21  C    0.199873
    22  H    0.010794
    23  C    0.049548
    24  H   -0.022705
    25  O   -0.964494
    26  C    0.216876
    27  H   -0.004967
    28  N   -0.719637
    29  C    1.605841
    30  O   -1.217542
    31  H    0.436795
    32  H   -0.018218
    33  Cl  -1.019003
    34  H   -0.049160
    35  H    0.003787
    36  O   -0.969384
    37  H    0.460313
    38  H    0.027476
    39  H    0.236100
    40  H    0.268389
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.194870
     2  C    0.163925
     3  C   -0.000466
     7  C   -0.003877
    11  C    1.611314
    12  O   -1.199056
    13  N   -0.225041
    16  Cu   1.938313
    20  C   -0.006609
    21  C    0.145478
    23  C    0.019419
    25  O   -0.527699
    26  C    0.244351
    28  N   -0.215148
    29  C    1.605841
    30  O   -1.217542
    33  Cl  -1.019003
    36  O   -0.509071
 Electronic spatial extent (au):  <R**2>=           6909.6779
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              4.6444    Y=            -11.9624    Z=             -6.2634  Tot=             14.2793
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -49.2036   YY=           -138.3558   ZZ=           -105.2132
   XY=              9.1665   XZ=            -10.4766   YZ=              1.3305
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             48.3873   YY=            -40.7649   ZZ=             -7.6224
   XY=              9.1665   XZ=            -10.4766   YZ=              1.3305
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            146.8064  YYY=            -86.7850  ZZZ=              5.8429  XYY=             25.4652
  XXY=             -6.9901  XXZ=            -17.2706  XZZ=            -29.4580  YZZ=            -19.1908
  YYZ=              2.0815  XYZ=              2.0798
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -5474.6427 YYYY=          -1643.7307 ZZZZ=           -672.1571 XXXY=             69.5624
 XXXZ=              6.9397 YYYX=             60.3856 YYYZ=             36.2654 ZZZX=           -144.5038
 ZZZY=            -36.4263 XXYY=          -1279.9007 XXZZ=          -1135.4278 YYZZ=           -366.1434
 XXYZ=             14.3656 YYXZ=            -17.8110 ZZXY=             31.5668
 N-N= 2.169410664384D+03 E-N=-1.121289917888D+04  KE= 2.900674185649D+03
  Exact polarizability: 245.342   5.970 204.622  -0.368   1.164 199.441
 Approx polarizability: 203.064   5.581 182.240  -0.833   1.136 183.930
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00214      -2.41102      -0.86031      -0.80423
     2  C(13)              0.00000      -0.00492      -0.00176      -0.00164
     3  C(13)              0.00046       0.51897       0.18518       0.17311
     4  H(1)               0.00002       0.09622       0.03433       0.03210
     5  H(1)               0.00002       0.08999       0.03211       0.03002
     6  H(1)               0.00000       0.00611       0.00218       0.00204
     7  C(13)             -0.00006      -0.06361      -0.02270      -0.02122
     8  H(1)               0.00000      -0.02032      -0.00725      -0.00678
     9  H(1)               0.00000      -0.00515      -0.00184      -0.00172
    10  H(1)              -0.00001      -0.03893      -0.01389      -0.01298
    11  C(13)             -0.00233      -2.62300      -0.93595      -0.87494
    12  O(17)              0.05488     -33.26785     -11.87080     -11.09696
    13  N(14)              0.06758      21.83477       7.79119       7.28329
    14  H(1)              -0.00144      -6.42507      -2.29262      -2.14317
    15  H(1)              -0.00113      -5.06946      -1.80891      -1.69099
    16  Cu(63)            -0.28554    -338.68086    -120.84975    -112.97178
    17  H(1)               0.00016       0.69751       0.24889       0.23267
    18  H(1)               0.00000       0.01233       0.00440       0.00411
    19  H(1)               0.00000      -0.00834      -0.00298      -0.00278
    20  C(13)             -0.00003      -0.03006      -0.01072      -0.01003
    21  C(13)              0.00099       1.11221       0.39686       0.37099
    22  H(1)              -0.00001      -0.02822      -0.01007      -0.00941
    23  C(13)              0.00060       0.67558       0.24107       0.22535
    24  H(1)               0.00001       0.03714       0.01325       0.01239
    25  O(17)             -0.00019       0.11705       0.04177       0.03904
    26  C(13)             -0.00226      -2.54409      -0.90779      -0.84862
    27  H(1)               0.00001       0.05099       0.01820       0.01701
    28  N(14)              0.07094      22.92240       8.17928       7.64609
    29  C(13)             -0.00251      -2.82285      -1.00726      -0.94160
    30  O(17)              0.05300     -32.12964     -11.46466     -10.71730
    31  H(1)               0.00001       0.05250       0.01873       0.01751
    32  H(1)               0.00006       0.25227       0.09002       0.08415
    33  Cl(35)            -0.00309      -1.35654      -0.48405      -0.45249
    34  H(1)               0.00013       0.60074       0.21436       0.20039
    35  H(1)               0.00050       2.24182       0.79994       0.74779
    36  O(17)              0.00513      -3.10978      -1.10965      -1.03731
    37  H(1)               0.00042       1.89536       0.67631       0.63222
    38  H(1)               0.00002       0.08657       0.03089       0.02888
    39  H(1)              -0.00123      -5.51191      -1.96679      -1.83858
    40  H(1)              -0.00151      -6.76879      -2.41527      -2.25782
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.010354     -0.007601     -0.002753
     2   Atom        0.003117     -0.001518     -0.001599
     3   Atom        0.002019     -0.000888     -0.001132
     4   Atom        0.001686     -0.000848     -0.000838
     5   Atom        0.001018     -0.000381     -0.000637
     6   Atom        0.001598     -0.000752     -0.000845
     7   Atom        0.001063      0.001084     -0.002147
     8   Atom       -0.000490      0.003512     -0.003022
     9   Atom        0.001045      0.000845     -0.001890
    10   Atom        0.000441      0.000666     -0.001107
    11   Atom        0.011770     -0.015082      0.003311
    12   Atom        0.046105     -0.078136      0.032032
    13   Atom        0.061211     -0.080529      0.019318
    14   Atom       -0.002942     -0.003407      0.006349
    15   Atom       -0.002650     -0.002265      0.004915
    16   Atom        1.859412     -3.816790      1.957378
    17   Atom        0.002681     -0.002024     -0.000657
    18   Atom        0.003667     -0.001295     -0.002372
    19   Atom        0.002842     -0.001399     -0.001443
    20   Atom        0.003254     -0.001495     -0.001759
    21   Atom        0.005489     -0.003002     -0.002488
    22   Atom        0.001465     -0.000731     -0.000734
    23   Atom        0.002091     -0.000809     -0.001282
    24   Atom        0.001025     -0.000188     -0.000837
    25   Atom        0.011014     -0.006903     -0.004111
    26   Atom        0.007214     -0.004692     -0.002522
    27   Atom        0.001699     -0.000797     -0.000901
    28   Atom        0.068580     -0.064510     -0.004070
    29   Atom        0.007305     -0.009621      0.002316
    30   Atom        0.002044     -0.060468      0.058424
    31   Atom        0.000641     -0.001830      0.001189
    32   Atom        0.001175     -0.000577     -0.000599
    33   Atom       -0.004748      0.011511     -0.006763
    34   Atom        0.001898     -0.001015     -0.000883
    35   Atom        0.004984     -0.002748     -0.002236
    36   Atom        0.006978     -0.005281     -0.001698
    37   Atom        0.002614     -0.001542     -0.001072
    38   Atom        0.001406      0.001674     -0.003080
    39   Atom       -0.003708     -0.001624      0.005332
    40   Atom        0.003462     -0.005192      0.001730
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000187      0.000369      0.001341
     2   Atom       -0.002569     -0.000652      0.000053
     3   Atom       -0.000988      0.000019     -0.000059
     4   Atom       -0.000180     -0.000284      0.000030
     5   Atom       -0.000718     -0.000193      0.000093
     6   Atom       -0.000769      0.000401     -0.000113
     7   Atom       -0.003329     -0.000255      0.000159
     8   Atom       -0.004258     -0.000905      0.001207
     9   Atom       -0.003145      0.000957     -0.000948
    10   Atom       -0.001674     -0.000202      0.000191
    11   Atom        0.002911      0.001090     -0.000500
    12   Atom        0.016756      0.134499      0.015151
    13   Atom       -0.000341     -0.119347      0.000228
    14   Atom        0.003461     -0.012145     -0.011658
    15   Atom       -0.003029     -0.010225      0.011867
    16   Atom        1.308927      0.045330      0.896756
    17   Atom        0.000718      0.002150      0.000317
    18   Atom       -0.002834      0.001281     -0.000467
    19   Atom       -0.000942     -0.000657      0.000182
    20   Atom       -0.001086      0.000444     -0.000018
    21   Atom        0.000225      0.000172      0.000442
    22   Atom        0.000738     -0.000354     -0.000125
    23   Atom        0.001292      0.000038      0.000012
    24   Atom        0.001105      0.000222      0.000140
    25   Atom        0.010835     -0.003119     -0.001347
    26   Atom        0.007026     -0.001867     -0.000171
    27   Atom       -0.000649      0.000440     -0.000090
    28   Atom        0.055970      0.111863      0.040926
    29   Atom        0.010759     -0.002107     -0.000588
    30   Atom        0.038796     -0.119619     -0.059028
    31   Atom        0.001457     -0.002844     -0.001269
    32   Atom        0.000372      0.000252      0.000029
    33   Atom       -0.001218      0.000612     -0.003203
    34   Atom       -0.001894     -0.001828      0.000894
    35   Atom        0.002117     -0.001784     -0.000497
    36   Atom        0.005058      0.002551      0.001193
    37   Atom        0.000555      0.001107      0.000222
    38   Atom        0.005100      0.000477      0.000292
    39   Atom        0.003413      0.005763      0.014999
    40   Atom       -0.003832      0.016463     -0.006022
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0079    -1.066    -0.381    -0.356 -0.0049  0.9683 -0.2496
     1 C(13)  Bbb    -0.0024    -0.325    -0.116    -0.108 -0.0316  0.2494  0.9679
              Bcc     0.0104     1.391     0.496     0.464  0.9995  0.0126  0.0294
 
              Baa    -0.0027    -0.363    -0.130    -0.121  0.4142  0.8876  0.2015
     2 C(13)  Bbb    -0.0016    -0.217    -0.078    -0.072  0.0112 -0.2264  0.9740
              Bcc     0.0043     0.580     0.207     0.194  0.9101 -0.4011 -0.1038
 
              Baa    -0.0012    -0.164    -0.058    -0.055  0.2504  0.8308  0.4970
     3 C(13)  Bbb    -0.0011    -0.148    -0.053    -0.049 -0.1548 -0.4724  0.8677
              Bcc     0.0023     0.312     0.111     0.104  0.9557 -0.2942  0.0104
 
              Baa    -0.0009    -0.467    -0.167    -0.156  0.0570 -0.5274  0.8477
     4 H(1)   Bbb    -0.0009    -0.456    -0.163    -0.152  0.1180  0.8467  0.5188
              Bcc     0.0017     0.923     0.329     0.308  0.9914 -0.0705 -0.1105
 
              Baa    -0.0007    -0.367    -0.131    -0.122  0.3285  0.8760 -0.3531
     5 H(1)   Bbb    -0.0007    -0.350    -0.125    -0.117  0.2308  0.2881  0.9294
              Bcc     0.0013     0.717     0.256     0.239  0.9159 -0.3868 -0.1075
 
              Baa    -0.0010    -0.524    -0.187    -0.175  0.2968  0.9512 -0.0839
     6 H(1)   Bbb    -0.0009    -0.485    -0.173    -0.162 -0.1196  0.1242  0.9850
              Bcc     0.0019     1.009     0.360     0.336  0.9474 -0.2823  0.1506
 
              Baa    -0.0023    -0.307    -0.110    -0.103  0.6423  0.6119  0.4616
     7 C(13)  Bbb    -0.0021    -0.285    -0.102    -0.095 -0.2992 -0.3543  0.8860
              Bcc     0.0044     0.592     0.211     0.198 -0.7056  0.7072  0.0445
 
              Baa    -0.0033    -1.786    -0.637    -0.596  0.5735  0.2170  0.7899
     8 H(1)   Bbb    -0.0031    -1.658    -0.591    -0.553  0.6238  0.5094 -0.5928
              Bcc     0.0065     3.444     1.229     1.149 -0.5310  0.8327  0.1567
 
              Baa    -0.0022    -1.179    -0.421    -0.393  0.5569  0.7083  0.4338
     9 H(1)   Bbb    -0.0022    -1.159    -0.414    -0.387 -0.4440 -0.1876  0.8762
              Bcc     0.0044     2.337     0.834     0.780  0.7019 -0.6806  0.2100
 
              Baa    -0.0011    -0.610    -0.218    -0.204  0.5160  0.3972  0.7589
    10 H(1)   Bbb    -0.0011    -0.592    -0.211    -0.198 -0.5196 -0.5592  0.6460
              Bcc     0.0023     1.202     0.429     0.401 -0.6810  0.7277  0.0822
 
              Baa    -0.0154    -2.068    -0.738    -0.690 -0.1077  0.9936  0.0328
    11 C(13)  Bbb     0.0032     0.431     0.154     0.144 -0.1112 -0.0448  0.9928
              Bcc     0.0122     1.637     0.584     0.546  0.9879  0.1033  0.1153
 
              Baa    -0.0956     6.920     2.469     2.308 -0.6901  0.0349  0.7229
    12 O(17)  Bbb    -0.0801     5.798     2.069     1.934 -0.0401  0.9955 -0.0864
              Bcc     0.1758   -12.718    -4.538    -4.242  0.7226  0.0886  0.6856
 
              Baa    -0.0809    -3.121    -1.113    -1.041  0.6389  0.1166  0.7604
    13 N(14)  Bbb    -0.0805    -3.106    -1.108    -1.036 -0.0737  0.9932 -0.0903
              Bcc     0.1614     6.226     2.222     2.077  0.7658 -0.0017 -0.6431
 
              Baa    -0.0138    -7.355    -2.624    -2.453  0.5467  0.5382  0.6414
    14 H(1)   Bbb    -0.0066    -3.543    -1.264    -1.182 -0.6968  0.7172 -0.0079
              Bcc     0.0204    10.898     3.889     3.635 -0.4643 -0.4427  0.7671
 
              Baa    -0.0131    -6.978    -2.490    -2.328  0.4728 -0.5879  0.6564
    15 H(1)   Bbb    -0.0055    -2.923    -1.043    -0.975  0.7669  0.6414  0.0221
              Bcc     0.0186     9.901     3.533     3.303 -0.4340  0.4929  0.7541
 
              Baa    -4.2256  -598.268  -213.477  -199.561 -0.2073  0.9684 -0.1389
    16 Cu(63) Bbb     1.8761   265.621    94.780    88.602 -0.6623 -0.0344  0.7485
              Bcc     2.3495   332.647   118.697   110.959  0.7200  0.2471  0.6484
 
              Baa    -0.0021    -1.137    -0.406    -0.379 -0.1503  0.9886  0.0064
    17 H(1)   Bbb    -0.0017    -0.911    -0.325    -0.304 -0.4295 -0.0711  0.9003
              Bcc     0.0038     2.048     0.731     0.683  0.8905  0.1326  0.4353
 
              Baa    -0.0027    -1.442    -0.514    -0.481 -0.3878 -0.5307  0.7537
    18 H(1)   Bbb    -0.0025    -1.331    -0.475    -0.444  0.2110  0.7449  0.6330
              Bcc     0.0052     2.773     0.989     0.925  0.8973 -0.4044  0.1769
 
              Baa    -0.0016    -0.865    -0.309    -0.288  0.1164  0.8768 -0.4665
    19 H(1)   Bbb    -0.0015    -0.812    -0.290    -0.271  0.2250  0.4342  0.8722
              Bcc     0.0031     1.677     0.598     0.559  0.9674 -0.2065 -0.1468
 
              Baa    -0.0018    -0.248    -0.088    -0.083 -0.1846 -0.5288  0.8285
    20 C(13)  Bbb    -0.0017    -0.225    -0.080    -0.075  0.1311  0.8222  0.5540
              Bcc     0.0035     0.473     0.169     0.158  0.9740 -0.2109  0.0825
 
              Baa    -0.0033    -0.437    -0.156    -0.146 -0.0126  0.8683 -0.4959
    21 C(13)  Bbb    -0.0022    -0.301    -0.107    -0.100 -0.0337  0.4953  0.8681
              Bcc     0.0055     0.738     0.263     0.246  0.9994  0.0276  0.0230
 
              Baa    -0.0010    -0.511    -0.182    -0.170 -0.2771  0.9559  0.0973
    22 H(1)   Bbb    -0.0008    -0.421    -0.150    -0.140  0.1710 -0.0506  0.9840
              Bcc     0.0017     0.932     0.333     0.311  0.9455  0.2893 -0.1494
 
              Baa    -0.0013    -0.175    -0.062    -0.058 -0.3548  0.9280  0.1134
    23 C(13)  Bbb    -0.0013    -0.172    -0.061    -0.057  0.0308 -0.1096  0.9935
              Bcc     0.0026     0.347     0.124     0.116  0.9344  0.3560  0.0103
 
              Baa    -0.0009    -0.462    -0.165    -0.154  0.0726 -0.3142  0.9466
    24 H(1)   Bbb    -0.0008    -0.448    -0.160    -0.149 -0.5120  0.8027  0.3058
              Bcc     0.0017     0.910     0.325     0.304  0.8559  0.5069  0.1026
 
              Baa    -0.0120     0.869     0.310     0.290 -0.4274  0.9039 -0.0146
    25 O(17)  Bbb    -0.0047     0.338     0.120     0.113  0.1396  0.0820  0.9868
              Bcc     0.0167    -1.206    -0.430    -0.402  0.8932  0.4198 -0.1613
 
              Baa    -0.0080    -1.076    -0.384    -0.359 -0.4277  0.8963 -0.1174
    26 C(13)  Bbb    -0.0027    -0.360    -0.129    -0.120  0.0704  0.1625  0.9842
              Bcc     0.0107     1.437     0.513     0.479  0.9012  0.4127 -0.1326
 
              Baa    -0.0010    -0.524    -0.187    -0.175 -0.2542 -0.4815  0.8388
    27 H(1)   Bbb    -0.0009    -0.505    -0.180    -0.168  0.1207  0.8447  0.5215
              Bcc     0.0019     1.029     0.367     0.343  0.9596 -0.2338  0.1566
 
              Baa    -0.0854    -3.295    -1.176    -1.099 -0.4505 -0.3773  0.8091
    28 N(14)  Bbb    -0.0849    -3.274    -1.168    -1.092 -0.4419  0.8817  0.1651
              Bcc     0.1703     6.570     2.344     2.191  0.7757  0.2832  0.5640
 
              Baa    -0.0149    -1.993    -0.711    -0.665 -0.4384  0.8985 -0.0230
    29 C(13)  Bbb     0.0019     0.254     0.090     0.085  0.1683  0.1072  0.9799
              Bcc     0.0130     1.740     0.621     0.580  0.8829  0.4257 -0.1982
 
              Baa    -0.0953     6.893     2.460     2.299  0.6514  0.3838  0.6544
    30 O(17)  Bbb    -0.0790     5.714     2.039     1.906 -0.4779  0.8776 -0.0390
              Bcc     0.1742   -12.608    -4.499    -4.205 -0.5893 -0.2873  0.7551
 
              Baa    -0.0025    -1.337    -0.477    -0.446 -0.4478  0.8933 -0.0379
    31 H(1)   Bbb    -0.0019    -0.993    -0.354    -0.331  0.6140  0.3380  0.7133
              Bcc     0.0044     2.330     0.831     0.777 -0.6500 -0.2962  0.6999
 
              Baa    -0.0007    -0.355    -0.127    -0.119 -0.2368  0.8134  0.5313
    32 H(1)   Bbb    -0.0006    -0.330    -0.118    -0.110 -0.0039 -0.5476  0.8367
              Bcc     0.0013     0.686     0.245     0.229  0.9716  0.1960  0.1328
 
              Baa    -0.0074    -0.386    -0.138    -0.129 -0.1554  0.1555  0.9755
    33 Cl(35) Bbb    -0.0048    -0.251    -0.089    -0.084  0.9849  0.1013  0.1407
              Bcc     0.0122     0.636     0.227     0.212 -0.0769  0.9826 -0.1688
 
              Baa    -0.0019    -1.039    -0.371    -0.347  0.4532  0.8909  0.0303
    34 H(1)   Bbb    -0.0018    -0.950    -0.339    -0.317  0.3474 -0.2079  0.9144
              Bcc     0.0037     1.989     0.710     0.664  0.8209 -0.4039 -0.4037
 
              Baa    -0.0033    -1.756    -0.627    -0.586 -0.2355  0.9701  0.0586
    35 H(1)   Bbb    -0.0027    -1.416    -0.505    -0.472  0.2283 -0.0034  0.9736
              Bcc     0.0059     3.172     1.132     1.058  0.9447  0.2427 -0.2207
 
              Baa    -0.0071     0.515     0.184     0.172 -0.3289  0.9429 -0.0527
    36 O(17)  Bbb    -0.0024     0.173     0.062     0.058 -0.2467 -0.0319  0.9686
              Bcc     0.0095    -0.687    -0.245    -0.229  0.9116  0.3316  0.2431
 
              Baa    -0.0016    -0.873    -0.312    -0.291 -0.0552  0.9614 -0.2697
    37 H(1)   Bbb    -0.0014    -0.727    -0.259    -0.242 -0.2914  0.2428  0.9253
              Bcc     0.0030     1.600     0.571     0.534  0.9550  0.1297  0.2667
 
              Baa    -0.0036    -1.921    -0.685    -0.641  0.6995 -0.6614 -0.2707
    38 H(1)   Bbb    -0.0031    -1.639    -0.585    -0.547  0.1568 -0.2276  0.9611
              Bcc     0.0067     3.560     1.270     1.187  0.6972  0.7147  0.0555
 
              Baa    -0.0136    -7.278    -2.597    -2.428  0.1067  0.7640 -0.6364
    39 H(1)   Bbb    -0.0055    -2.954    -1.054    -0.985  0.9544 -0.2581 -0.1499
              Bcc     0.0192    10.232     3.651     3.413  0.2788  0.5914  0.7567
 
              Baa    -0.0143    -7.620    -2.719    -2.542 -0.6374  0.2204  0.7383
    40 H(1)   Bbb    -0.0066    -3.544    -1.265    -1.182  0.3384  0.9409  0.0113
              Bcc     0.0209    11.164     3.984     3.724  0.6922 -0.2571  0.6744
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon Aug  2 20:55:32 2021, MaxMem=  4294967296 cpu:        23.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Mon Aug  2 20:55:52 2021, MaxMem=  4294967296 cpu:       301.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Aug  2 20:55:52 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Aug  2 21:05:51 2021, MaxMem=  4294967296 cpu:      9566.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.82723273D+00-4.70636718D+00-2.46420023D+00
 Polarizability= 2.45341908D+02 5.96980200D+00 2.04622265D+02
                -3.68195639D-01 1.16352350D+00 1.99440603D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000110646    0.000275738   -0.000079015
      2        6           0.000081261   -0.000107589   -0.000005858
      3        6           0.000057238   -0.000295742    0.000098109
      4        1           0.000033414    0.000005245   -0.000025038
      5        1          -0.000012530   -0.000004911   -0.000080235
      6        1           0.000109328    0.000104305    0.000175973
      7        6           0.000095517   -0.000176171    0.000071395
      8        1          -0.000209106    0.000345638   -0.000057189
      9        1           0.000039277    0.000179991    0.000081552
     10        1           0.000024507   -0.000013697    0.000034127
     11        6          -0.000152939   -0.000109770   -0.000200324
     12        8           0.000127377   -0.000097589   -0.000204738
     13        7          -0.000005515    0.000449385    0.000772345
     14        1           0.000208783   -0.000169317    0.000003732
     15        1           0.000045536    0.000152974   -0.000135756
     16       29           0.000054639   -0.000381975   -0.000161292
     17        1          -0.000005651    0.000011604    0.000018608
     18        1          -0.000050924    0.000046609   -0.000016690
     19        1           0.000022372   -0.000015065   -0.000015049
     20        6          -0.000081834    0.000006932    0.000027770
     21        6           0.000031468   -0.000032879   -0.000019315
     22        1           0.000009473   -0.000005801    0.000021903
     23        6          -0.000023857   -0.000008538    0.000023642
     24        1          -0.000017952   -0.000000888    0.000007641
     25        8           0.000040701   -0.000033720    0.000022914
     26        6          -0.000009054   -0.000104831   -0.000058651
     27        1           0.000000847    0.000001214    0.000006471
     28        7           0.000023928   -0.000079453    0.000012004
     29        6          -0.000100859    0.000157299    0.000076864
     30        8           0.000286238   -0.000045114    0.000172396
     31        1          -0.000043149    0.000066590    0.000055871
     32        1          -0.000000437    0.000010671    0.000020552
     33       17          -0.000088765    0.000072439    0.000018446
     34        1          -0.000060819   -0.000033868    0.000022036
     35        1           0.000160437    0.000199311   -0.000353518
     36        8          -0.000157619   -0.000201214   -0.000224547
     37        1          -0.000468829   -0.000123718    0.000023647
     38        1           0.000049612   -0.000121951   -0.000019199
     39        1           0.000176614    0.000028450   -0.000176052
     40        1          -0.000078083    0.000049409    0.000064470
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000772345 RMS     0.000147886
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Aug  2 21:05:51 2021, MaxMem=  4294967296 cpu:         6.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000810317 RMS     0.000155980
 Search for a local minimum.
 Step number   1 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15598D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00002   0.00102   0.00179   0.00219   0.00234
     Eigenvalues ---    0.00300   0.00315   0.00351   0.00399   0.00472
     Eigenvalues ---    0.00612   0.00686   0.00868   0.01253   0.01354
     Eigenvalues ---    0.01517   0.01604   0.01805   0.01937   0.02692
     Eigenvalues ---    0.03174   0.03214   0.03515   0.03572   0.03861
     Eigenvalues ---    0.04024   0.04175   0.04465   0.04507   0.04532
     Eigenvalues ---    0.04583   0.04710   0.04724   0.04775   0.04803
     Eigenvalues ---    0.04848   0.04862   0.04881   0.04967   0.05023
     Eigenvalues ---    0.05031   0.05053   0.05172   0.05372   0.05521
     Eigenvalues ---    0.05717   0.05852   0.06055   0.06524   0.07845
     Eigenvalues ---    0.08199   0.09176   0.09843   0.12688   0.12696
     Eigenvalues ---    0.12811   0.12995   0.13174   0.13781   0.13988
     Eigenvalues ---    0.14350   0.14563   0.15238   0.15515   0.15570
     Eigenvalues ---    0.15736   0.15988   0.17127   0.17231   0.17372
     Eigenvalues ---    0.19080   0.19464   0.19668   0.21043   0.21212
     Eigenvalues ---    0.21911   0.23765   0.24511   0.27480   0.27806
     Eigenvalues ---    0.30319   0.30511   0.31463   0.31983   0.32073
     Eigenvalues ---    0.32546   0.34034   0.34308   0.34966   0.34968
     Eigenvalues ---    0.35011   0.35091   0.35183   0.35207   0.35322
     Eigenvalues ---    0.35327   0.35484   0.35620   0.36030   0.36164
     Eigenvalues ---    0.36215   0.36228   0.36324   0.36919   0.46879
     Eigenvalues ---    0.47108   0.47555   0.47752   0.49550   0.50233
     Eigenvalues ---    0.54931   0.55638   0.80932   0.82698
 RFO step:  Lambda=-1.90684502D-04 EMin= 2.12635842D-05
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.08074351 RMS(Int)=  0.00125583
 Iteration  2 RMS(Cart)=  0.00296073 RMS(Int)=  0.00009178
 Iteration  3 RMS(Cart)=  0.00000151 RMS(Int)=  0.00009177
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00009177
 ITry= 1 IFail=0 DXMaxC= 3.28D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92464   0.00006   0.00000   0.00102   0.00102   2.92567
    R2        2.86442  -0.00036   0.00000  -0.00230  -0.00244   2.86199
    R3        2.78747  -0.00031   0.00000  -0.00144  -0.00153   2.78594
    R4        2.04971   0.00037   0.00000   0.00081   0.00081   2.05052
    R5        2.88207   0.00022   0.00000   0.00034   0.00034   2.88240
    R6        2.88154  -0.00017   0.00000  -0.00136  -0.00136   2.88018
    R7        2.05503  -0.00002   0.00000  -0.00019  -0.00019   2.05484
    R8        2.05338   0.00002   0.00000   0.00003   0.00003   2.05341
    R9        2.04874   0.00003   0.00000   0.00004   0.00004   2.04877
   R10        2.05302   0.00018   0.00000   0.00059   0.00059   2.05361
   R11        2.05031   0.00017   0.00000   0.00023   0.00023   2.05054
   R12        2.05400   0.00009   0.00000   0.00031   0.00031   2.05432
   R13        2.04959   0.00002   0.00000  -0.00011  -0.00011   2.04948
   R14        2.29350  -0.00038   0.00000  -0.00009  -0.00011   2.29339
   R15        2.45958  -0.00068   0.00000  -0.00134  -0.00134   2.45824
   R16        3.81299  -0.00042   0.00000  -0.00856  -0.00844   3.80455
   R17        1.90671  -0.00016   0.00000   0.00008   0.00008   1.90679
   R18        1.90470  -0.00004   0.00000   0.00044   0.00044   1.90514
   R19        3.89851  -0.00009   0.00000   0.00856   0.00862   3.90713
   R20        3.87196   0.00006   0.00000  -0.00566  -0.00588   3.86608
   R21        3.82256  -0.00004   0.00000   0.00897   0.00891   3.83147
   R22        4.61756   0.00008   0.00000  -0.00910  -0.00910   4.60846
   R23        2.05557  -0.00002   0.00000  -0.00015  -0.00015   2.05542
   R24        2.05284   0.00000   0.00000   0.00046   0.00046   2.05330
   R25        2.05414  -0.00002   0.00000  -0.00029  -0.00029   2.05385
   R26        2.88282   0.00007   0.00000   0.00034   0.00034   2.88317
   R27        2.04953   0.00000   0.00000  -0.00010  -0.00010   2.04943
   R28        2.88011   0.00003   0.00000   0.00005   0.00005   2.88017
   R29        2.91842   0.00011   0.00000  -0.00097  -0.00097   2.91745
   R30        2.04733   0.00002   0.00000  -0.00013  -0.00013   2.04720
   R31        2.05221  -0.00001   0.00000   0.00005   0.00005   2.05226
   R32        2.05079   0.00000   0.00000   0.00002   0.00002   2.05081
   R33        2.45070   0.00004   0.00000   0.00033   0.00033   2.45103
   R34        1.81695   0.00005   0.00000   0.00010   0.00010   1.81705
   R35        2.79083   0.00019   0.00000  -0.00042  -0.00042   2.79041
   R36        2.85223   0.00012   0.00000   0.00137   0.00160   2.85383
   R37        2.05170   0.00012   0.00000   0.00103   0.00103   2.05273
   R38        1.90366   0.00016   0.00000  -0.00007  -0.00007   1.90359
   R39        1.90825   0.00003   0.00000   0.00063   0.00063   1.90888
   R40        2.29839  -0.00004   0.00000  -0.00031  -0.00013   2.29826
   R41        1.80986  -0.00043   0.00000  -0.00063  -0.00063   1.80923
    A1        1.97920  -0.00042   0.00000  -0.00933  -0.00927   1.96993
    A2        1.94872   0.00004   0.00000   0.00175   0.00179   1.95051
    A3        1.88009   0.00024   0.00000   0.00060   0.00057   1.88066
    A4        1.87815  -0.00005   0.00000  -0.00425  -0.00446   1.87368
    A5        1.86923   0.00026   0.00000   0.00905   0.00911   1.87834
    A6        1.90604  -0.00005   0.00000   0.00294   0.00297   1.90901
    A7        1.96749   0.00063   0.00000  -0.00169  -0.00169   1.96580
    A8        1.97945  -0.00081   0.00000  -0.00200  -0.00200   1.97744
    A9        1.80735   0.00008   0.00000   0.00174   0.00175   1.80910
   A10        1.93832   0.00008   0.00000  -0.00004  -0.00004   1.93828
   A11        1.86618  -0.00016   0.00000   0.00132   0.00132   1.86750
   A12        1.89547   0.00021   0.00000   0.00115   0.00115   1.89661
   A13        1.95556  -0.00001   0.00000  -0.00183  -0.00183   1.95373
   A14        1.90637  -0.00009   0.00000   0.00024   0.00024   1.90661
   A15        1.95927   0.00017   0.00000   0.00086   0.00085   1.96013
   A16        1.87252   0.00000   0.00000   0.00153   0.00153   1.87405
   A17        1.90781  -0.00009   0.00000  -0.00133  -0.00133   1.90648
   A18        1.85772   0.00002   0.00000   0.00072   0.00072   1.85843
   A19        1.97246  -0.00038   0.00000  -0.00168  -0.00168   1.97078
   A20        1.94796  -0.00021   0.00000  -0.00224  -0.00224   1.94572
   A21        1.90696   0.00018   0.00000   0.00162   0.00162   1.90858
   A22        1.88597   0.00019   0.00000   0.00116   0.00116   1.88713
   A23        1.87052   0.00020   0.00000   0.00175   0.00175   1.87227
   A24        1.87599   0.00007   0.00000  -0.00041  -0.00041   1.87559
   A25        2.12714   0.00019   0.00000  -0.00090  -0.00110   2.12604
   A26        2.08777  -0.00004   0.00000   0.00069   0.00077   2.08855
   A27        2.06827  -0.00015   0.00000   0.00022   0.00030   2.06858
   A28        2.02528  -0.00006   0.00000   0.00677   0.00681   2.03210
   A29        1.91818  -0.00005   0.00000  -0.00089  -0.00085   1.91733
   A30        1.92229   0.00000   0.00000  -0.00092  -0.00089   1.92139
   A31        1.96423  -0.00007   0.00000   0.00058   0.00047   1.96470
   A32        1.85649  -0.00009   0.00000  -0.00305  -0.00307   1.85342
   A33        1.81370   0.00030   0.00000   0.00336   0.00338   1.81709
   A34        1.98218  -0.00008   0.00000   0.00085   0.00089   1.98308
   A35        1.40924  -0.00001   0.00000  -0.00436  -0.00475   1.40449
   A36        2.86416  -0.00011   0.00000   0.00905   0.00883   2.87299
   A37        1.60766  -0.00007   0.00000  -0.00975  -0.00932   1.59834
   A38        1.71347   0.00009   0.00000   0.00600   0.00605   1.71951
   A39        1.76983   0.00001   0.00000   0.00935   0.00960   1.77942
   A40        2.79662  -0.00008   0.00000  -0.03932  -0.03928   2.75733
   A41        1.68901   0.00012   0.00000   0.02765   0.02768   1.71668
   A42        1.40744   0.00002   0.00000  -0.00114  -0.00099   1.40646
   A43        1.69656   0.00002   0.00000  -0.01818  -0.01821   1.67835
   A44        1.78894  -0.00004   0.00000   0.01104   0.01103   1.79998
   A45        1.88334  -0.00002   0.00000   0.00005   0.00005   1.88338
   A46        1.96784   0.00008   0.00000   0.00035   0.00035   1.96819
   A47        1.87698  -0.00005   0.00000  -0.00203  -0.00203   1.87496
   A48        1.93980  -0.00002   0.00000   0.00038   0.00038   1.94018
   A49        1.87712   0.00001   0.00000   0.00073   0.00073   1.87785
   A50        1.91544  -0.00001   0.00000   0.00045   0.00045   1.91590
   A51        1.89175  -0.00002   0.00000  -0.00047  -0.00047   1.89127
   A52        1.86842   0.00005   0.00000  -0.00017  -0.00017   1.86825
   A53        1.80962  -0.00001   0.00000  -0.00015  -0.00015   1.80948
   A54        1.94997  -0.00011   0.00000  -0.00007  -0.00007   1.94989
   A55        1.96137   0.00014   0.00000  -0.00047  -0.00047   1.96090
   A56        1.97301  -0.00005   0.00000   0.00126   0.00126   1.97427
   A57        1.95386  -0.00002   0.00000   0.00009   0.00009   1.95395
   A58        1.94302   0.00003   0.00000  -0.00045  -0.00045   1.94257
   A59        1.90531  -0.00001   0.00000   0.00018   0.00018   1.90549
   A60        1.89184  -0.00001   0.00000   0.00004   0.00004   1.89188
   A61        1.88477   0.00000   0.00000   0.00006   0.00006   1.88483
   A62        1.88283   0.00000   0.00000   0.00009   0.00009   1.88292
   A63        1.93118   0.00005   0.00000  -0.00052  -0.00052   1.93066
   A64        1.95976   0.00011   0.00000  -0.00038  -0.00028   1.95948
   A65        2.00444  -0.00008   0.00000   0.00337   0.00342   2.00786
   A66        1.89378  -0.00002   0.00000   0.00183   0.00179   1.89557
   A67        1.87498  -0.00003   0.00000  -0.00088  -0.00104   1.87394
   A68        1.88565  -0.00001   0.00000  -0.00221  -0.00222   1.88344
   A69        1.83831   0.00003   0.00000  -0.00216  -0.00213   1.83618
   A70        1.97595  -0.00004   0.00000   0.00014  -0.00056   1.97539
   A71        1.98687  -0.00007   0.00000   0.00770   0.00790   1.99478
   A72        1.81118   0.00003   0.00000  -0.01063  -0.01042   1.80076
   A73        1.90691   0.00010   0.00000   0.00121   0.00145   1.90836
   A74        1.92440  -0.00001   0.00000   0.00040   0.00053   1.92492
   A75        1.85197   0.00000   0.00000   0.00050   0.00041   1.85238
   A76        2.01163   0.00007   0.00000   0.00088   0.00092   2.01255
   A77        2.13215  -0.00005   0.00000  -0.00028  -0.00024   2.13192
   A78        2.13907  -0.00002   0.00000  -0.00067  -0.00075   2.13832
   A79        2.02077   0.00007   0.00000  -0.00291  -0.00338   2.01739
   A80        1.98178  -0.00040   0.00000  -0.00255  -0.00255   1.97923
    D1       -1.19661  -0.00017   0.00000  -0.02016  -0.02023  -1.21684
    D2        1.02510  -0.00022   0.00000  -0.02338  -0.02345   1.00165
    D3        3.07611  -0.00031   0.00000  -0.02194  -0.02200   3.05410
    D4        2.96134   0.00017   0.00000  -0.00904  -0.00898   2.95236
    D5       -1.10014   0.00013   0.00000  -0.01226  -0.01220  -1.11234
    D6        0.95087   0.00003   0.00000  -0.01081  -0.01075   0.94012
    D7        0.86871   0.00006   0.00000  -0.01409  -0.01408   0.85463
    D8        3.09041   0.00001   0.00000  -0.01731  -0.01730   3.07311
    D9       -1.14176  -0.00009   0.00000  -0.01586  -0.01586  -1.15762
   D10       -1.94106   0.00030   0.00000   0.01920   0.01916  -1.92190
   D11        1.20236   0.00011   0.00000   0.01053   0.01051   1.21286
   D12        0.22313   0.00003   0.00000   0.01202   0.01204   0.23517
   D13       -2.91664  -0.00016   0.00000   0.00335   0.00339  -2.91325
   D14        2.27054   0.00008   0.00000   0.01794   0.01793   2.28847
   D15       -0.86923  -0.00011   0.00000   0.00928   0.00928  -0.85996
   D16       -2.23520  -0.00026   0.00000  -0.04424  -0.04425  -2.27945
   D17       -0.19538  -0.00040   0.00000  -0.04902  -0.04901  -0.24439
   D18        2.03574  -0.00055   0.00000  -0.04818  -0.04817   1.98756
   D19        1.86542   0.00028   0.00000  -0.03059  -0.03060   1.83482
   D20       -2.37794   0.00014   0.00000  -0.03537  -0.03537  -2.41331
   D21       -0.14683  -0.00001   0.00000  -0.03453  -0.03453  -0.18135
   D22       -0.15791   0.00003   0.00000  -0.04050  -0.04049  -0.19840
   D23        1.88191  -0.00011   0.00000  -0.04529  -0.04525   1.83666
   D24       -2.17015  -0.00027   0.00000  -0.04444  -0.04441  -2.21457
   D25       -0.83142  -0.00032   0.00000   0.00713   0.00713  -0.82429
   D26       -2.90376  -0.00025   0.00000   0.00620   0.00620  -2.89756
   D27        1.32319  -0.00032   0.00000   0.00464   0.00464   1.32783
   D28       -3.07471   0.00020   0.00000   0.01128   0.01128  -3.06343
   D29        1.13613   0.00027   0.00000   0.01035   0.01035   1.14648
   D30       -0.92010   0.00020   0.00000   0.00879   0.00879  -0.91132
   D31        1.14333   0.00000   0.00000   0.00913   0.00913   1.15246
   D32       -0.92901   0.00007   0.00000   0.00820   0.00820  -0.92081
   D33       -2.98524   0.00000   0.00000   0.00663   0.00663  -2.97861
   D34        0.98413  -0.00030   0.00000  -0.00258  -0.00258   0.98156
   D35       -1.14586  -0.00010   0.00000  -0.00119  -0.00119  -1.14705
   D36        3.06499  -0.00017   0.00000  -0.00034  -0.00034   3.06465
   D37       -3.06220  -0.00005   0.00000  -0.00658  -0.00658  -3.06877
   D38        1.09100   0.00015   0.00000  -0.00519  -0.00519   1.08581
   D39       -0.98134   0.00009   0.00000  -0.00434  -0.00434  -0.98569
   D40       -1.01484  -0.00007   0.00000  -0.00430  -0.00430  -1.01914
   D41        3.13835   0.00013   0.00000  -0.00291  -0.00291   3.13544
   D42        1.06601   0.00006   0.00000  -0.00207  -0.00207   1.06395
   D43       -0.18431   0.00000   0.00000   0.01707   0.01712  -0.16718
   D44        2.95548   0.00019   0.00000   0.02565   0.02568   2.98116
   D45        0.05034   0.00005   0.00000   0.00278   0.00277   0.05311
   D46       -3.08949  -0.00013   0.00000  -0.00560  -0.00559  -3.09509
   D47        0.06498  -0.00003   0.00000  -0.02912  -0.02913   0.03585
   D48        1.79557  -0.00010   0.00000  -0.00656  -0.00639   1.78918
   D49        2.88310  -0.00009   0.00000  -0.06598  -0.06600   2.81710
   D50       -1.60328  -0.00014   0.00000  -0.05590  -0.05589  -1.65917
   D51        0.06010   0.00003   0.00000   0.03493   0.03495   0.09506
   D52       -2.80203   0.00014   0.00000   0.02531   0.02552  -2.77651
   D53       -1.16045   0.00019   0.00000   0.03240   0.03229  -1.12816
   D54        1.75695   0.00010   0.00000   0.03649   0.03644   1.79339
   D55       -2.01432  -0.00006   0.00000   0.03365   0.03367  -1.98065
   D56        1.40674   0.00006   0.00000   0.02403   0.02423   1.43097
   D57        3.04831   0.00010   0.00000   0.03112   0.03100   3.07932
   D58       -0.31747   0.00002   0.00000   0.03521   0.03515  -0.28232
   D59        2.25924  -0.00009   0.00000   0.03487   0.03487   2.29410
   D60       -0.60289   0.00002   0.00000   0.02524   0.02543  -0.57746
   D61        1.03869   0.00007   0.00000   0.03233   0.03220   1.07089
   D62       -2.32710  -0.00002   0.00000   0.03642   0.03635  -2.29075
   D63        1.01504   0.00000   0.00000  -0.10346  -0.10351   0.91152
   D64       -1.17678  -0.00004   0.00000  -0.11175  -0.11176  -1.28854
   D65        3.10144  -0.00002   0.00000  -0.10962  -0.10969   2.99175
   D66        2.69519  -0.00009   0.00000  -0.08104  -0.08097   2.61422
   D67        0.50338  -0.00014   0.00000  -0.08933  -0.08922   0.41416
   D68       -1.50159  -0.00012   0.00000  -0.08720  -0.08715  -1.58874
   D69       -0.09749  -0.00001   0.00000  -0.04135  -0.04133  -0.13882
   D70       -2.28930  -0.00006   0.00000  -0.04964  -0.04958  -2.33888
   D71        1.98891  -0.00004   0.00000  -0.04751  -0.04751   1.94141
   D72       -1.86990   0.00003   0.00000  -0.05507  -0.05509  -1.92499
   D73        2.22148  -0.00002   0.00000  -0.06336  -0.06334   2.15813
   D74        0.21651   0.00001   0.00000  -0.06123  -0.06127   0.15523
   D75       -2.81414   0.00009   0.00000   0.00828   0.00826  -2.80588
   D76       -1.62597  -0.00007   0.00000   0.00792   0.00797  -1.61800
   D77        0.07911  -0.00001   0.00000   0.02420   0.02418   0.10329
   D78        1.74372   0.00002   0.00000   0.00357   0.00348   1.74720
   D79       -1.09327   0.00000   0.00000  -0.00041  -0.00041  -1.09368
   D80        3.13534   0.00001   0.00000   0.00014   0.00014   3.13548
   D81        0.89611   0.00005   0.00000  -0.00113  -0.00113   0.89498
   D82        3.07270  -0.00002   0.00000  -0.00100  -0.00100   3.07170
   D83        1.01813   0.00000   0.00000  -0.00045  -0.00045   1.01768
   D84       -1.22110   0.00004   0.00000  -0.00172  -0.00172  -1.22282
   D85        0.99858  -0.00001   0.00000  -0.00244  -0.00244   0.99614
   D86       -1.05599   0.00000   0.00000  -0.00188  -0.00188  -1.05788
   D87        2.98796   0.00004   0.00000  -0.00315  -0.00315   2.98481
   D88       -3.09479   0.00001   0.00000   0.00294   0.00294  -3.09185
   D89        1.06776   0.00001   0.00000   0.00314   0.00314   1.07090
   D90       -1.00894   0.00000   0.00000   0.00319   0.00319  -1.00575
   D91       -1.02627  -0.00004   0.00000   0.00221   0.00221  -1.02406
   D92        3.13628  -0.00004   0.00000   0.00241   0.00241   3.13869
   D93        1.05957  -0.00005   0.00000   0.00247   0.00247   1.06204
   D94        1.20675   0.00002   0.00000   0.00256   0.00256   1.20931
   D95       -0.91389   0.00002   0.00000   0.00276   0.00276  -0.91112
   D96       -2.99059   0.00001   0.00000   0.00282   0.00282  -2.98778
   D97        0.77220   0.00004   0.00000   0.00234   0.00238   0.77458
   D98        2.92115   0.00002   0.00000   0.00349   0.00344   2.92460
   D99       -1.31081  -0.00001   0.00000   0.00412   0.00413  -1.30668
   D100      -1.26690   0.00000   0.00000   0.00321   0.00325  -1.26365
   D101       0.88205  -0.00002   0.00000   0.00437   0.00432   0.88637
   D102       2.93328  -0.00005   0.00000   0.00499   0.00500   2.93828
   D103       2.78923   0.00007   0.00000   0.00264   0.00269   2.79191
   D104      -1.34501   0.00005   0.00000   0.00380   0.00375  -1.34125
   D105       0.70622   0.00002   0.00000   0.00443   0.00443   0.71065
   D106       3.11407   0.00006   0.00000  -0.00179  -0.00178   3.11229
   D107      -0.00042   0.00009   0.00000   0.00072   0.00071   0.00030
   D108       2.31859  -0.00002   0.00000   0.05235   0.05236   2.37095
   D109      -1.73054  -0.00007   0.00000   0.06376   0.06372  -1.66682
   D110       0.29839  -0.00002   0.00000   0.06529   0.06536   0.36375
   D111       0.09852   0.00003   0.00000   0.04893   0.04893   0.14745
   D112       2.33257  -0.00001   0.00000   0.06034   0.06029   2.39286
   D113      -1.92168   0.00004   0.00000   0.06188   0.06194  -1.85975
   D114      -1.87684   0.00002   0.00000   0.05293   0.05295  -1.82388
   D115       0.35722  -0.00002   0.00000   0.06434   0.06431   0.42153
   D116       2.38614   0.00002   0.00000   0.06587   0.06596   2.45210
   D117       0.93691  -0.00008   0.00000  -0.03112  -0.03111   0.90580
   D118      -2.23190  -0.00011   0.00000  -0.03363  -0.03360  -2.26551
   D119       3.13059  -0.00003   0.00000  -0.02990  -0.02985   3.10074
   D120      -0.03823  -0.00006   0.00000  -0.03241  -0.03234  -0.07057
   D121      -1.14550  -0.00004   0.00000  -0.03384  -0.03384  -1.17934
   D122       1.96887  -0.00007   0.00000  -0.03636  -0.03633   1.93254
   D123       3.06839   0.00002   0.00000  -0.00391  -0.00387   3.06452
   D124      -0.04412   0.00004   0.00000  -0.00124  -0.00122  -0.04535
         Item               Value     Threshold  Converged?
 Maximum Force            0.000810     0.000450     NO 
 RMS     Force            0.000156     0.000300     YES
 Maximum Displacement     0.327647     0.001800     NO 
 RMS     Displacement     0.081172     0.001200     NO 
 Predicted change in Energy=-1.105991D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Aug  2 21:05:51 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.982639    0.213330   -0.659497
      2          6           0        3.687622   -1.153520   -0.837351
      3          6           0        5.134951   -1.134454   -0.356290
      4          1           0        5.675357   -0.268616   -0.729147
      5          1           0        5.645274   -2.017566   -0.723843
      6          1           0        5.209835   -1.163759    0.727454
      7          6           0        2.919166   -2.313598   -0.215543
      8          1           0        1.905193   -2.399036   -0.592364
      9          1           0        2.871329   -2.224752    0.866860
     10          1           0        3.426955   -3.244393   -0.443572
     11          6           0        2.727216    0.559283    0.792667
     12          8           0        1.607151    0.572599    1.259703
     13          7           0        1.683895    0.253044   -1.356006
     14          1           0        1.622317    1.088178   -1.918942
     15          1           0        1.609942   -0.523005   -1.995267
     16         29           0        0.087793    0.406170   -0.050700
     17          1           0       -3.889490   -0.531507   -1.931754
     18          1           0       -3.494869    1.638858   -0.710193
     19          1           0       -4.390652    0.995832    0.658114
     20          6           0       -4.262834    0.927478   -0.419029
     21          6           0       -3.937026   -0.500706   -0.845549
     22          1           0       -5.173981   -1.475233    0.654889
     23          6           0       -5.024712   -1.479056   -0.418101
     24          1           0       -4.787417   -2.492647   -0.727522
     25          8           0       -3.074389   -1.183455    1.890398
     26          6           0       -2.522783   -0.936597   -0.405805
     27          1           0       -5.191570    1.245251   -0.880150
     28          7           0       -1.463280   -0.278079   -1.195882
     29          6           0       -2.207204   -0.705230    1.052797
     30          8           0       -1.195807   -0.139024    1.421031
     31          1           0       -2.795126   -1.021757    2.796172
     32          1           0       -5.961726   -1.197938   -0.887917
     33         17           0       -0.390622    2.778362   -0.352440
     34          1           0        3.712815   -1.290943   -1.915714
     35          1           0        3.634585    0.977711   -1.069499
     36          8           0        3.728702    0.844478    1.572336
     37          1           0        4.572561    0.851806    1.120154
     38          1           0       -2.429894   -2.009129   -0.550753
     39          1           0       -1.185050   -0.883793   -1.951144
     40          1           0       -1.819517    0.562981   -1.627260
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548196   0.000000
     3  C    2.557519   1.525302   0.000000
     4  H    2.736394   2.178498   1.086617   0.000000
     5  H    3.474286   2.142863   1.084164   1.749216   0.000000
     6  H    2.963175   2.183084   1.086724   1.771913   1.739211
     7  C    2.566416   1.524123   2.513940   3.470206   2.788847
     8  H    2.826633   2.188237   3.476527   4.332613   3.761783
     9  H    2.878611   2.172144   2.794429   3.773100   3.204378
    10  H    3.492834   2.143539   2.716010   3.740603   2.550410
    11  C    1.514498   2.552065   3.160069   3.419485   4.177921
    12  O    2.388382   3.421328   4.239203   4.605809   5.191324
    13  N    1.474258   2.502467   3.851541   4.073923   4.609536
    14  H    2.049887   3.234274   4.440785   4.436625   5.220928
    15  H    2.052016   2.460705   3.935201   4.265604   4.487108
    16  Cu   2.964448   4.001277   5.285897   5.668906   6.100263
    17  H    7.028484   7.680966   9.180750   9.643738   9.725181
    18  H    6.632708   7.707250   9.071400   9.366529   9.844381
    19  H    7.530858   8.492033   9.813472  10.239524  10.569303
    20  C    7.284553   8.228930   9.621531  10.014713  10.341025
    21  C    6.958896   7.652548   9.107238   9.615890   9.702379
    22  H    8.432633   8.992123  10.364009  11.003618  10.920224
    23  C    8.187803   8.728488  10.165694  10.772808  10.687941
    24  H    8.228045   8.580886  10.021771  10.696540  10.443503
    25  O    6.718672   7.291522   8.511361   9.179161   9.141253
    26  C    5.629952   6.229158   7.660449   8.231661   8.245410
    27  H    8.242041   9.197607  10.610111  10.972908  11.318463
    28  N    4.505040   5.237053   6.706336   7.153885   7.333497
    29  C    5.541676   6.206657   7.488457   8.093252   8.157210
    30  O    4.681043   5.475160   6.650433   7.200900   7.411464
    31  H    6.844682   7.432757   8.534451   9.205661   9.199049
    32  H    9.057898   9.649582  11.109586  11.675211  11.637060
    33  Cl   4.248831   5.685675   6.770679   6.798683   7.718219
    34  H    2.091429   1.087375   2.116308   2.510910   2.383891
    35  H    1.085087   2.144492   2.687192   2.415351   3.624090
    36  O    2.436398   3.130539   3.100533   3.213295   4.139683
    37  H    2.470356   2.938755   2.537991   2.427225   3.575519
    38  H    5.852065   6.183704   7.617726   8.291942   8.077027
    39  H    4.499074   5.005618   6.522944   6.995492   7.031716
    40  H    4.911163   5.822276   7.270575   7.594162   7.949747
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.731032   0.000000
     8  H    3.766761   1.085097   0.000000
     9  H    2.571722   1.087097   1.758729   0.000000
    10  H    2.979765   1.084539   1.747148   1.750892   0.000000
    11  C    3.022669   3.050702   3.368336   2.788750   4.060280
    12  O    4.034546   3.496837   3.514199   3.094777   4.558756
    13  N    4.333634   3.068258   2.768692   3.534205   4.012837
    14  H    4.994489   4.019387   3.741723   4.505134   4.919818
    15  H    4.558838   2.843891   2.361103   3.560733   3.621498
    16  Cu   5.413456   3.929502   3.386078   3.938494   4.962959
    17  H    9.500992   7.244242   6.233778   7.510526   7.943854
    18  H    9.257071   7.550261   6.743822   7.612033   8.475192
    19  H    9.840629   8.071496   7.261300   7.946829   8.961484
    20  C    9.768273   7.882076   7.010014   7.904831   8.748598
    21  C    9.304786   7.119752   6.148112   7.228995   7.868775
    22  H   10.388740   8.182881   7.247327   8.082927   8.849443
    23  C   10.303284   7.990163   6.992876   8.034591   8.634104
    24  H   10.189600   7.725647   6.694629   7.827529   8.253585
    25  O    8.365476   6.452512   5.695435   6.122375   7.208492
    26  C    7.818520   5.616684   4.666958   5.689943   6.381750
    27  H   10.797081   8.882070   7.982963   8.950045   9.727614
    28  N    7.001008   4.930541   4.026078   5.180084   5.768829
    29  C    7.438317   5.520435   4.742081   5.304244   6.358476
    30  O    6.524062   4.933575   4.333315   4.604233   5.872819
    31  H    8.269170   6.587293   5.955844   6.105584   7.358693
    32  H   11.287797   8.975914   7.963567   9.064019   9.619395
    33  Cl   6.933369   6.074660   5.668666   6.095750   7.131323
    34  H    3.040326   2.136886   2.499324   3.053329   2.462698
    35  H    3.208792   3.474734   3.823725   3.819400   4.273295
    36  O    2.634501   3.718239   4.304822   3.263887   4.568785
    37  H    2.150078   3.812819   4.540435   3.524707   4.531721
    38  H    7.791914   5.368194   4.352785   5.491728   5.986656
    39  H    6.938863   4.679877   3.700249   5.117961   5.395905
    40  H    7.611708   5.720382   4.870115   5.999677   6.589589
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.213608   0.000000
    13  N    2.408131   2.636274   0.000000
    14  H    2.975459   3.220223   1.009028   0.000000
    15  H    3.192527   3.434413   1.008155   1.613037   0.000000
    16  Cu   2.775115   2.013281   2.067562   2.512017   2.638493
    17  H    7.238307   6.451164   5.657706   5.744873   5.499806
    18  H    6.491410   5.572074   5.399736   5.286768   5.690708
    19  H    7.132511   6.042737   6.442712   6.542594   6.734569
    20  C    7.103842   6.115620   6.057754   6.075407   6.251234
    21  C    6.944023   6.026771   5.694161   5.880733   5.664910
    22  H    8.160095   7.109371   7.352626   7.706189   7.345181
    23  C    8.106366   7.141843   6.991799   7.281910   6.886227
    24  H    8.251967   7.364462   7.057741   7.438178   6.812700
    25  O    6.156359   5.039674   5.936660   6.459910   6.121891
    26  C    5.588960   4.701908   4.473731   4.855013   4.447118
    27  H    8.122563   7.159192   6.962969   6.894405   7.115531
    28  N    4.713359   4.022573   3.195692   3.451142   3.184917
    29  C    5.100505   4.028021   4.675604   5.168440   4.888200
    30  O    4.033929   2.896379   4.019744   4.539083   4.437428
    31  H    6.083583   4.927753   6.239178   6.796906   6.527731
    32  H    9.022743   8.064426   7.796152   7.987931   7.681921
    33  Cl   3.994558   3.384596   3.418771   3.059832   4.195254
    34  H    3.424919   4.241448   2.610303   3.167082   2.240119
    35  H    2.113307   3.114449   2.100576   2.187003   2.684841
    36  O    1.300844   2.161628   3.620250   4.084761   4.368861
    37  H    1.896870   2.981793   3.851529   4.242160   4.513654
    38  H    5.915851   5.122577   4.763310   5.280688   4.540425
    39  H    4.991673   4.497444   3.142839   3.430892   2.818527
    40  H    5.150615   4.480703   3.527540   3.493870   3.616072
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.498487   0.000000
    18  H    3.845767   2.521590   0.000000
    19  H    4.572372   3.048170   1.757320   0.000000
    20  C    4.397203   2.134563   1.086558   1.086851   0.000000
    21  C    4.201593   1.087681   2.188963   2.169425   1.525706
    22  H    5.632389   3.038299   3.792153   2.592253   2.785051
    23  C    5.461389   2.116063   3.485272   2.772244   2.524255
    24  H    5.712172   2.470328   4.329009   3.774506   3.473847
    25  O    4.036603   3.962105   3.860742   2.828492   3.346923
    26  C    2.957065   2.088183   2.769580   2.890526   2.550045
    27  H    5.409596   2.440933   1.750030   1.752123   1.084510
    28  N    2.045842   2.547985   2.835118   3.691836   3.145532
    29  C    2.778476   3.430424   3.203274   2.795860   3.009589
    30  O    2.027525   4.318696   3.603979   3.475194   3.732278
    31  H    4.295915   4.877629   4.456805   3.344796   4.036236
    32  H    6.314331   2.414102   3.763559   3.109841   2.761065
    33  Cl   2.438693   5.068682   3.326079   4.494315   4.292346
    34  H    4.415795   7.640160   7.873228   8.804550   8.412635
    35  H    3.734212   7.722236   7.169054   8.209105   7.924321
    36  O    4.010308   8.497578   7.617149   8.172063   8.236327
    37  H    4.656461   9.101319   8.309817   8.976269   8.968780
    38  H    3.524553   2.494184   3.803604   3.786254   3.464200
    39  H    2.625991   2.727358   3.638543   4.540606   3.885980
    40  H    2.479509   2.361231   2.192106   3.467136   2.749997
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.175104   0.000000
    23  C    1.524120   1.083330   0.000000
    24  H    2.169084   1.759439   1.086011   0.000000
    25  O    2.948847   2.453549   3.036496   3.391454   0.000000
    26  C    1.543846   2.905865   2.560091   2.766471   2.374396
    27  H    2.150220   3.123730   2.768245   3.762781   4.249354
    28  N    2.508329   4.315997   3.838110   4.021637   3.597291
    29  C    2.576399   3.090793   3.271193   3.608587   1.297029
    30  O    3.575260   4.265945   4.454055   4.801613   2.200047
    31  H    3.851956   3.232597   3.938493   4.306874   0.961541
    32  H    2.141807   1.754334   1.085241   1.755278   4.006989
    33  Cl   4.855144   6.479838   6.293227   6.874302   5.284782
    34  H    7.764650   9.252951   8.866939   8.666593   7.782298
    35  H    7.717847   9.304906   9.024603   9.115397   7.644734
    36  O    8.149790   9.245568   9.272697   9.431333   7.106034
    37  H    8.837780  10.031284   9.995339  10.109821   7.950560
    38  H    2.152601   3.044443   2.651727   2.413080   2.656375
    39  H    2.990396   4.801331   4.177029   4.130704   4.291485
    40  H    2.495265   4.540369   3.988140   4.353714   4.122943
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.479640   0.000000
    28  N    1.476622   4.039848   0.000000
    29  C    1.510179   4.055503   2.406748   0.000000
    30  O    2.394644   4.814330   2.634219   1.216186   0.000000
    31  H    3.214667   4.939394   4.273566   1.866869   2.286493
    32  H    3.482393   2.561713   4.601847   4.255064   5.400604
    33  Cl   4.283676   5.067347   3.347211   4.172538   3.507800
    34  H    6.425578   9.316262   5.323157   6.648438   6.046102
    35  H    6.482148   8.832239   5.251782   6.439171   5.548201
    36  O    6.794581   9.259944   5.989978   6.156825   5.024038
    37  H    7.474680   9.974682   6.562929   6.956587   5.860576
    38  H    1.086261   4.280929   2.084962   2.078729   2.984660
    39  H    2.044600   4.661766   1.007335   3.178104   3.453457
    40  H    2.057977   3.520570   1.010136   2.990212   3.189656
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.861163   0.000000
    33  Cl   5.489654   6.865485   0.000000
    34  H    8.039131   9.729427   5.986757   0.000000
    35  H    7.764179   9.841525   4.467529   2.422599   0.000000
    36  O    6.894994  10.204347   4.941002   4.089837   2.646866
    37  H    7.784735  10.918104   5.523888   3.814057   2.385421
    38  H    3.508590   3.639444   5.207497   6.333386   6.779986
    39  H    5.014818   4.903649   4.074107   4.914886   5.241314
    40  H    4.798954   4.561289   2.928279   5.841826   5.498211
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.957403   0.000000
    38  H    7.111883   7.746693   0.000000
    39  H    6.288624   6.752427   2.185661   0.000000
    40  H    6.410880   6.963502   2.854326   1.612639   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.52D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.970987    0.190253   -0.654908
      2          6           0        3.672933   -1.174524   -0.858784
      3          6           0        5.121812   -1.166370   -0.382100
      4          1           0        5.662596   -0.295118   -0.741557
      5          1           0        5.629372   -2.043840   -0.766601
      6          1           0        5.200079   -1.214672    0.700724
      7          6           0        2.904360   -2.343907   -0.254806
      8          1           0        1.889044   -2.420997   -0.629808
      9          1           0        2.860115   -2.273838    0.829128
     10          1           0        3.409743   -3.271477   -0.500627
     11          6           0        2.720794    0.511315    0.803868
     12          8           0        1.602241    0.518456    1.274648
     13          7           0        1.670115    0.244362   -1.346459
     14          1           0        1.608260    1.089277   -1.894573
     15          1           0        1.592734   -0.520308   -1.998892
     16         29           0        0.078439    0.377529   -0.033582
     17          1           0       -3.906475   -0.520292   -1.917930
     18          1           0       -3.504066    1.627780   -0.660046
     19          1           0       -4.396665    0.962595    0.699722
     20          6           0       -4.272387    0.912783   -0.378851
     21          6           0       -3.950512   -0.508326   -0.831207
     22          1           0       -5.184460   -1.506665    0.655993
     23          6           0       -5.038601   -1.492065   -0.417373
     24          1           0       -4.804119   -2.500529   -0.745149
     25          8           0       -3.080438   -1.240119    1.889666
     26          6           0       -2.535670   -0.954282   -0.403647
     27          1           0       -5.202005    1.240162   -0.831395
     28          7           0       -1.477491   -0.283962   -1.185529
     29          6           0       -2.215051   -0.748900    1.057743
     30          8           0       -1.201472   -0.190962    1.432538
     31          1           0       -2.798014   -1.094706    2.797218
     32          1           0       -5.976591   -1.201170   -0.879223
     33         17           0       -0.396648    2.755448   -0.292452
     34          1           0        3.694459   -1.293194   -1.939450
     35          1           0        3.623008    0.960515   -1.053628
     36          8           0        3.725260    0.781138    1.585172
     37          1           0        4.567693    0.794862    1.130488
     38          1           0       -2.445177   -2.024288   -0.567538
     39          1           0       -1.202750   -0.876919   -1.952108
     40          1           0       -1.833574    0.565104   -1.601060
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6143168      0.1821093      0.1679187
 Leave Link  202 at Mon Aug  2 21:05:51 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2170.2754415839 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2742
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.56D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     178
 GePol: Fraction of low-weight points (<1% of avg)   =       6.49%
 GePol: Cavity surface area                          =    366.925 Ang**2
 GePol: Cavity volume                                =    399.820 Ang**3
 Leave Link  301 at Mon Aug  2 21:05:52 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.16D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   590   590   590   590   591 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Mon Aug  2 21:05:52 2021, MaxMem=  4294967296 cpu:        14.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Aug  2 21:05:53 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31621.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999973   -0.007071   -0.002085    0.000589 Ang=  -0.85 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.74908104600    
 Leave Link  401 at Mon Aug  2 21:06:00 2021, MaxMem=  4294967296 cpu:       104.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22555692.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.88D-15 for   2697.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.95D-15 for   2181    375.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2714.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.69D-11 for   2121   2112.
 E= -2905.07902921510    
 DIIS: error= 2.49D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.07902921510     IErMin= 1 ErrMin= 2.49D-03
 ErrMax= 2.49D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-02 BMatP= 4.57D-02
 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.49D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.445 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 GapD=    0.445 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.12D-03 MaxDP=4.07D-01              OVMax= 1.71D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.12D-03    CP:  1.00D+00
 E= -2905.09568685179     Delta-E=       -0.016657636696 Rises=F Damp=F
 DIIS: error= 5.17D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09568685179     IErMin= 2 ErrMin= 5.17D-04
 ErrMax= 5.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-03 BMatP= 4.57D-02
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.17D-03
 Coeff-Com: -0.101D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.101D+00 0.110D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=3.46D-04 MaxDP=9.01D-02 DE=-1.67D-02 OVMax= 4.13D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.59D-04    CP:  9.94D-01  9.80D-01
 E= -2905.09617656419     Delta-E=       -0.000489712400 Rises=F Damp=F
 DIIS: error= 2.49D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09617656419     IErMin= 3 ErrMin= 2.49D-04
 ErrMax= 2.49D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-04 BMatP= 1.22D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-03
 Coeff-Com: -0.583D-01 0.475D+00 0.583D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.581D-01 0.474D+00 0.584D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.10D-04 MaxDP=2.36D-02 DE=-4.90D-04 OVMax= 1.95D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.69D-05    CP:  9.97D-01  9.91D-01  9.15D-01
 E= -2905.09627391743     Delta-E=       -0.000097353232 Rises=F Damp=F
 DIIS: error= 1.02D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09627391743     IErMin= 4 ErrMin= 1.02D-04
 ErrMax= 1.02D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-05 BMatP= 5.27D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03
 Coeff-Com: -0.405D-02-0.139D-01 0.210D+00 0.808D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.404D-02-0.139D-01 0.210D+00 0.808D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.20D-05 MaxDP=4.07D-03 DE=-9.74D-05 OVMax= 1.01D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.72D-05    CP:  9.96D-01  9.87D-01  9.49D-01  9.91D-01
 E= -2905.09628537382     Delta-E=       -0.000011456398 Rises=F Damp=F
 DIIS: error= 6.83D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09628537382     IErMin= 5 ErrMin= 6.83D-05
 ErrMax= 6.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 4.99D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.243D-02-0.449D-01 0.620D-01 0.414D+00 0.567D+00
 Coeff:      0.243D-02-0.449D-01 0.620D-01 0.414D+00 0.567D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.29D-06 MaxDP=1.76D-03 DE=-1.15D-05 OVMax= 6.93D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.16D-06    CP:  9.96D-01  9.85D-01  9.68D-01  9.71D-01  9.51D-01
 E= -2905.09628856271     Delta-E=       -0.000003188888 Rises=F Damp=F
 DIIS: error= 6.32D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09628856271     IErMin= 6 ErrMin= 6.32D-05
 ErrMax= 6.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-06 BMatP= 1.07D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-02-0.135D-01-0.295D-02 0.453D-01 0.191D+00 0.779D+00
 Coeff:      0.121D-02-0.135D-01-0.295D-02 0.453D-01 0.191D+00 0.779D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.66D-06 MaxDP=3.92D-04 DE=-3.19D-06 OVMax= 8.68D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.23D-06    CP:  9.96D-01  9.85D-01  9.71D-01  9.81D-01  1.01D+00
                    CP:  1.12D+00
 E= -2905.09629065102     Delta-E=       -0.000002088305 Rises=F Damp=F
 DIIS: error= 5.92D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09629065102     IErMin= 7 ErrMin= 5.92D-05
 ErrMax= 5.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-06 BMatP= 1.93D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-03 0.843D-02-0.233D-01-0.118D+00-0.982D-01 0.382D+00
 Coeff-Com:  0.849D+00
 Coeff:     -0.182D-03 0.843D-02-0.233D-01-0.118D+00-0.982D-01 0.382D+00
 Coeff:      0.849D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.55D-06 MaxDP=8.60D-04 DE=-2.09D-06 OVMax= 1.11D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.08D-06    CP:  9.96D-01  9.85D-01  9.72D-01  9.88D-01  1.11D+00
                    CP:  1.36D+00  1.66D+00
 E= -2905.09629302569     Delta-E=       -0.000002374673 Rises=F Damp=F
 DIIS: error= 5.47D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09629302569     IErMin= 8 ErrMin= 5.47D-05
 ErrMax= 5.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 1.44D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-02 0.156D-01-0.686D-02-0.846D-01-0.199D+00-0.520D+00
 Coeff-Com:  0.260D+00 0.154D+01
 Coeff:     -0.115D-02 0.156D-01-0.686D-02-0.846D-01-0.199D+00-0.520D+00
 Coeff:      0.260D+00 0.154D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.31D-06 MaxDP=7.48D-04 DE=-2.37D-06 OVMax= 2.35D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.24D-06    CP:  9.96D-01  9.85D-01  9.76D-01  1.01D+00  1.22D+00
                    CP:  1.68D+00  3.00D+00  2.72D+00
 E= -2905.09629721901     Delta-E=       -0.000004193320 Rises=F Damp=F
 DIIS: error= 4.34D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09629721901     IErMin= 9 ErrMin= 4.34D-05
 ErrMax= 4.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-07 BMatP= 1.09D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.540D-03-0.211D-02 0.317D-01 0.125D+00 0.222D-01-0.101D+01
 Coeff-Com: -0.111D+01 0.113D+01 0.181D+01
 Coeff:     -0.540D-03-0.211D-02 0.317D-01 0.125D+00 0.222D-01-0.101D+01
 Coeff:     -0.111D+01 0.113D+01 0.181D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.52D-05 MaxDP=1.64D-03 DE=-4.19D-06 OVMax= 5.04D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.18D-05    CP:  9.97D-01  9.85D-01  9.85D-01  1.04D+00  1.40D+00
                    CP:  2.23D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2905.09630316450     Delta-E=       -0.000005945487 Rises=F Damp=F
 DIIS: error= 2.18D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09630316450     IErMin=10 ErrMin= 2.18D-05
 ErrMax= 2.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 7.82D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.687D-03-0.132D-01 0.174D-01 0.109D+00 0.162D+00-0.250D-01
 Coeff-Com: -0.569D+00-0.724D+00 0.688D+00 0.135D+01
 Coeff:      0.687D-03-0.132D-01 0.174D-01 0.109D+00 0.162D+00-0.250D-01
 Coeff:     -0.569D+00-0.724D+00 0.688D+00 0.135D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.27D-05 MaxDP=1.42D-03 DE=-5.95D-06 OVMax= 4.22D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.28D-06    CP:  9.97D-01  9.84D-01  9.96D-01  1.08D+00  1.53D+00
                    CP:  2.53D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
 E= -2905.09630516921     Delta-E=       -0.000002004715 Rises=F Damp=F
 DIIS: error= 5.88D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09630516921     IErMin=11 ErrMin= 5.88D-06
 ErrMax= 5.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-08 BMatP= 2.49D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.257D-03-0.350D-02 0.120D-02 0.153D-01 0.418D-01 0.112D+00
 Coeff-Com: -0.200D-01-0.333D+00-0.431D-01 0.392D+00 0.836D+00
 Coeff:      0.257D-03-0.350D-02 0.120D-02 0.153D-01 0.418D-01 0.112D+00
 Coeff:     -0.200D-01-0.333D+00-0.431D-01 0.392D+00 0.836D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.96D-06 MaxDP=1.95D-04 DE=-2.00D-06 OVMax= 5.84D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.26D-07    CP:  9.97D-01  9.84D-01  9.96D-01  1.09D+00  1.56D+00
                    CP:  2.54D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
                    CP:  1.15D+00
 E= -2905.09630525840     Delta-E=       -0.000000089184 Rises=F Damp=F
 DIIS: error= 6.44D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09630525840     IErMin=11 ErrMin= 5.88D-06
 ErrMax= 6.44D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 3.94D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.982D-04 0.234D-02-0.399D-02-0.231D-01-0.269D-01 0.304D-01
 Coeff-Com:  0.155D+00 0.767D-01-0.186D+00-0.243D+00 0.273D+00 0.945D+00
 Coeff:     -0.982D-04 0.234D-02-0.399D-02-0.231D-01-0.269D-01 0.304D-01
 Coeff:      0.155D+00 0.767D-01-0.186D+00-0.243D+00 0.273D+00 0.945D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.60D-07 MaxDP=7.50D-05 DE=-8.92D-08 OVMax= 2.06D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.56D-07    CP:  9.97D-01  9.84D-01  9.96D-01  1.09D+00  1.57D+00
                    CP:  2.55D+00  3.00D+00  3.00D+00  3.00D+00  2.07D+00
                    CP:  1.23D+00  1.15D+00
 E= -2905.09630529582     Delta-E=       -0.000000037424 Rises=F Damp=F
 DIIS: error= 6.03D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09630529582     IErMin=11 ErrMin= 5.88D-06
 ErrMax= 6.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 2.00D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.838D-04 0.122D-02-0.751D-03-0.628D-02-0.123D-01-0.345D-01
 Coeff-Com:  0.297D-01 0.906D-01-0.191D-02-0.134D+00-0.187D+00 0.976D-01
 Coeff-Com:  0.116D+01
 Coeff:     -0.838D-04 0.122D-02-0.751D-03-0.628D-02-0.123D-01-0.345D-01
 Coeff:      0.297D-01 0.906D-01-0.191D-02-0.134D+00-0.187D+00 0.976D-01
 Coeff:      0.116D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.05D-07 MaxDP=6.03D-05 DE=-3.74D-08 OVMax= 1.23D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.96D-07    CP:  9.97D-01  9.84D-01  9.96D-01  1.09D+00  1.58D+00
                    CP:  2.53D+00  3.00D+00  3.00D+00  3.00D+00  2.09D+00
                    CP:  1.26D+00  1.37D+00  1.40D+00
 E= -2905.09630532482     Delta-E=       -0.000000029003 Rises=F Damp=F
 DIIS: error= 5.36D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09630532482     IErMin=14 ErrMin= 5.36D-06
 ErrMax= 5.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-09 BMatP= 1.24D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.557D-04-0.158D-02 0.305D-02 0.178D-01 0.184D-01-0.358D-01
 Coeff-Com: -0.128D+00-0.226D-01 0.149D+00 0.165D+00-0.312D+00-0.845D+00
 Coeff-Com:  0.399D+00 0.159D+01
 Coeff:      0.557D-04-0.158D-02 0.305D-02 0.178D-01 0.184D-01-0.358D-01
 Coeff:     -0.128D+00-0.226D-01 0.149D+00 0.165D+00-0.312D+00-0.845D+00
 Coeff:      0.399D+00 0.159D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.68D-07 MaxDP=8.66D-05 DE=-2.90D-08 OVMax= 2.41D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.83D-07    CP:  9.97D-01  9.84D-01  9.97D-01  1.09D+00  1.58D+00
                    CP:  2.54D+00  3.00D+00  3.00D+00  3.00D+00  2.12D+00
                    CP:  1.29D+00  1.53D+00  2.36D+00  2.15D+00
 E= -2905.09630536663     Delta-E=       -0.000000041807 Rises=F Damp=F
 DIIS: error= 3.81D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09630536663     IErMin=15 ErrMin= 3.81D-06
 ErrMax= 3.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-09 BMatP= 9.54D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.986D-04-0.181D-02 0.208D-02 0.136D-01 0.177D-01 0.221D-01
 Coeff-Com: -0.939D-01-0.816D-01 0.573D-01 0.216D+00-0.105D-01-0.587D+00
 Coeff-Com: -0.114D+01 0.103D+01 0.156D+01
 Coeff:      0.986D-04-0.181D-02 0.208D-02 0.136D-01 0.177D-01 0.221D-01
 Coeff:     -0.939D-01-0.816D-01 0.573D-01 0.216D+00-0.105D-01-0.587D+00
 Coeff:     -0.114D+01 0.103D+01 0.156D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.09D-06 MaxDP=1.14D-04 DE=-4.18D-08 OVMax= 3.90D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.60D-07    CP:  9.97D-01  9.84D-01  9.98D-01  1.10D+00  1.59D+00
                    CP:  2.56D+00  3.00D+00  3.00D+00  3.00D+00  2.16D+00
                    CP:  1.35D+00  1.85D+00  3.00D+00  3.00D+00  2.28D+00
 E= -2905.09630540402     Delta-E=       -0.000000037389 Rises=F Damp=F
 DIIS: error= 1.40D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09630540402     IErMin=16 ErrMin= 1.40D-06
 ErrMax= 1.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 5.65D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.641D-05 0.466D-04-0.342D-03-0.219D-02-0.721D-03 0.168D-01
 Coeff-Com:  0.202D-01-0.202D-01-0.297D-01 0.784D-02 0.758D-01 0.984D-01
 Coeff-Com: -0.489D+00-0.196D+00 0.478D+00 0.104D+01
 Coeff:      0.641D-05 0.466D-04-0.342D-03-0.219D-02-0.721D-03 0.168D-01
 Coeff:      0.202D-01-0.202D-01-0.297D-01 0.784D-02 0.758D-01 0.984D-01
 Coeff:     -0.489D+00-0.196D+00 0.478D+00 0.104D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.62D-07 MaxDP=4.93D-05 DE=-3.74D-08 OVMax= 1.69D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.67D-07    CP:  9.97D-01  9.84D-01  9.98D-01  1.10D+00  1.59D+00
                    CP:  2.56D+00  3.00D+00  3.00D+00  3.00D+00  2.18D+00
                    CP:  1.37D+00  1.98D+00  3.00D+00  3.00D+00  2.83D+00
                    CP:  1.63D+00
 E= -2905.09630540925     Delta-E=       -0.000000005231 Rises=F Damp=F
 DIIS: error= 3.41D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09630540925     IErMin=17 ErrMin= 3.41D-07
 ErrMax= 3.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-10 BMatP= 1.15D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-04 0.337D-03-0.503D-03-0.319D-02-0.315D-02 0.156D-02
 Coeff-Com:  0.233D-01 0.604D-02-0.188D-01-0.356D-01 0.301D-01 0.154D+00
 Coeff-Com:  0.768D-01-0.297D+00-0.173D+00 0.382D+00 0.857D+00
 Coeff:     -0.152D-04 0.337D-03-0.503D-03-0.319D-02-0.315D-02 0.156D-02
 Coeff:      0.233D-01 0.604D-02-0.188D-01-0.356D-01 0.301D-01 0.154D+00
 Coeff:      0.768D-01-0.297D+00-0.173D+00 0.382D+00 0.857D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.56D-07 MaxDP=3.62D-05 DE=-5.23D-09 OVMax= 4.21D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.22D-08    CP:  9.97D-01  9.84D-01  9.98D-01  1.10D+00  1.59D+00
                    CP:  2.56D+00  3.00D+00  3.00D+00  3.00D+00  2.19D+00
                    CP:  1.37D+00  2.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.79D+00  1.20D+00
 E= -2905.09630540976     Delta-E=       -0.000000000514 Rises=F Damp=F
 DIIS: error= 1.38D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09630540976     IErMin=18 ErrMin= 1.38D-07
 ErrMax= 1.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-11 BMatP= 2.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-05 0.199D-04-0.339D-04-0.988D-05-0.307D-03-0.516D-03
 Coeff-Com: -0.232D-02 0.446D-02 0.684D-05-0.350D-02-0.170D-02 0.106D-01
 Coeff-Com:  0.868D-01-0.240D-01-0.991D-01-0.117D+00 0.122D+00 0.102D+01
 Coeff:     -0.157D-05 0.199D-04-0.339D-04-0.988D-05-0.307D-03-0.516D-03
 Coeff:     -0.232D-02 0.446D-02 0.684D-05-0.350D-02-0.170D-02 0.106D-01
 Coeff:      0.868D-01-0.240D-01-0.991D-01-0.117D+00 0.122D+00 0.102D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.26D-08 MaxDP=2.05D-05 DE=-5.14D-10 OVMax= 7.75D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.18D-08    CP:  9.97D-01  9.84D-01  9.98D-01  1.10D+00  1.59D+00
                    CP:  2.56D+00  3.00D+00  3.00D+00  3.00D+00  2.19D+00
                    CP:  1.37D+00  2.01D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.81D+00  1.27D+00  1.40D+00
 E= -2905.09630540976     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 6.79D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2905.09630540976     IErMin=19 ErrMin= 6.79D-08
 ErrMax= 6.79D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-12 BMatP= 4.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.159D-05-0.391D-04 0.632D-04 0.405D-03 0.317D-03-0.279D-03
 Coeff-Com: -0.354D-02 0.389D-03 0.228D-02 0.406D-02-0.548D-02-0.212D-01
 Coeff-Com:  0.574D-03 0.434D-01 0.125D-01-0.780D-01-0.125D+00 0.130D+00
 Coeff-Com:  0.104D+01
 Coeff:      0.159D-05-0.391D-04 0.632D-04 0.405D-03 0.317D-03-0.279D-03
 Coeff:     -0.354D-02 0.389D-03 0.228D-02 0.406D-02-0.548D-02-0.212D-01
 Coeff:      0.574D-03 0.434D-01 0.125D-01-0.780D-01-0.125D+00 0.130D+00
 Coeff:      0.104D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.10D-08 MaxDP=1.03D-05 DE= 2.73D-12 OVMax= 2.13D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.73D-08    CP:  9.97D-01  9.84D-01  9.98D-01  1.10D+00  1.59D+00
                    CP:  2.56D+00  3.00D+00  3.00D+00  3.00D+00  2.19D+00
                    CP:  1.37D+00  2.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.82D+00  1.31D+00  1.61D+00  1.38D+00
 E= -2905.09630540984     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 3.25D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09630540984     IErMin=20 ErrMin= 3.25D-08
 ErrMax= 3.25D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-12 BMatP= 7.13D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.777D-06-0.179D-04 0.374D-04 0.158D-03 0.189D-03-0.207D-03
 Coeff-Com: -0.635D-03-0.864D-03 0.112D-02 0.218D-02-0.268D-02-0.119D-01
 Coeff-Com: -0.204D-01 0.248D-01 0.294D-01-0.198D-02-0.812D-01-0.210D+00
 Coeff-Com:  0.428D+00 0.844D+00
 Coeff:      0.777D-06-0.179D-04 0.374D-04 0.158D-03 0.189D-03-0.207D-03
 Coeff:     -0.635D-03-0.864D-03 0.112D-02 0.218D-02-0.268D-02-0.119D-01
 Coeff:     -0.204D-01 0.248D-01 0.294D-01-0.198D-02-0.812D-01-0.210D+00
 Coeff:      0.428D+00 0.844D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.80D-08 MaxDP=6.29D-06 DE=-7.46D-11 OVMax= 6.69D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.09630540969     Delta-E=        0.000000000145 Rises=F Damp=F
 DIIS: error= 2.83D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09630540984     IErMin=20 ErrMin= 2.83D-08
 ErrMax= 2.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-13 BMatP= 2.82D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.377D-05-0.830D-05-0.512D-04-0.148D-04-0.367D-04 0.632D-03
 Coeff-Com: -0.267D-03-0.151D-03-0.649D-03 0.857D-03 0.318D-02-0.988D-03
 Coeff-Com: -0.700D-02-0.715D-03 0.150D-01 0.224D-01-0.338D-01-0.221D+00
 Coeff-Com:  0.237D-01 0.120D+01
 Coeff:      0.377D-05-0.830D-05-0.512D-04-0.148D-04-0.367D-04 0.632D-03
 Coeff:     -0.267D-03-0.151D-03-0.649D-03 0.857D-03 0.318D-02-0.988D-03
 Coeff:     -0.700D-02-0.715D-03 0.150D-01 0.224D-01-0.338D-01-0.221D+00
 Coeff:      0.237D-01 0.120D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.48D-08 MaxDP=4.46D-06 DE= 1.45D-10 OVMax= 4.14D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.33D-08    CP:  1.00D+00
 E= -2905.09630540951     Delta-E=        0.000000000184 Rises=F Damp=F
 DIIS: error= 2.40D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.09630540984     IErMin=20 ErrMin= 2.40D-08
 ErrMax= 2.40D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-13 BMatP= 5.74D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.428D-05-0.604D-05 0.113D-04 0.157D-04 0.717D-04-0.683D-04
 Coeff-Com: -0.515D-04-0.267D-03 0.890D-03 0.293D-02 0.467D-02-0.706D-02
 Coeff-Com: -0.726D-02 0.302D-02 0.265D-01 0.508D-01-0.183D+00-0.233D+00
 Coeff-Com:  0.386D+00 0.956D+00
 Coeff:     -0.428D-05-0.604D-05 0.113D-04 0.157D-04 0.717D-04-0.683D-04
 Coeff:     -0.515D-04-0.267D-03 0.890D-03 0.293D-02 0.467D-02-0.706D-02
 Coeff:     -0.726D-02 0.302D-02 0.265D-01 0.508D-01-0.183D+00-0.233D+00
 Coeff:      0.386D+00 0.956D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.49D-09 MaxDP=1.80D-06 DE= 1.84D-10 OVMax= 3.41D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.32D-09    CP:  1.00D+00  1.46D+00
 E= -2905.09630540959     Delta-E=       -0.000000000086 Rises=F Damp=F
 DIIS: error= 1.99D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.09630540984     IErMin=20 ErrMin= 1.99D-08
 ErrMax= 1.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-14 BMatP= 2.19D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.257D-05-0.648D-05 0.309D-04-0.111D-03 0.103D-03-0.419D-04
 Coeff-Com:  0.678D-04-0.938D-04-0.309D-03 0.887D-03 0.913D-03-0.893D-03
 Coeff-Com: -0.368D-02-0.270D-02 0.140D-01 0.385D-01-0.300D-01-0.271D+00
 Coeff-Com:  0.992D-01 0.116D+01
 Coeff:      0.257D-05-0.648D-05 0.309D-04-0.111D-03 0.103D-03-0.419D-04
 Coeff:      0.678D-04-0.938D-04-0.309D-03 0.887D-03 0.913D-03-0.893D-03
 Coeff:     -0.368D-02-0.270D-02 0.140D-01 0.385D-01-0.300D-01-0.271D+00
 Coeff:      0.992D-01 0.116D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.90D-09 MaxDP=1.11D-06 DE=-8.64D-11 OVMax= 3.26D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.46D-09    CP:  1.00D+00  1.61D+00  1.75D+00
 E= -2905.09630540969     Delta-E=       -0.000000000092 Rises=F Damp=F
 DIIS: error= 1.68D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2905.09630540984     IErMin=20 ErrMin= 1.68D-08
 ErrMax= 1.68D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-14 BMatP= 8.20D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.216D-05 0.961D-05-0.112D-04 0.196D-04-0.533D-05 0.680D-04
 Coeff-Com: -0.303D-03-0.935D-03-0.142D-02 0.232D-02 0.228D-02-0.123D-02
 Coeff-Com: -0.867D-02-0.167D-01 0.617D-01 0.774D-01-0.127D+00-0.332D+00
 Coeff-Com: -0.416D-01 0.139D+01
 Coeff:     -0.216D-05 0.961D-05-0.112D-04 0.196D-04-0.533D-05 0.680D-04
 Coeff:     -0.303D-03-0.935D-03-0.142D-02 0.232D-02 0.228D-02-0.123D-02
 Coeff:     -0.867D-02-0.167D-01 0.617D-01 0.774D-01-0.127D+00-0.332D+00
 Coeff:     -0.416D-01 0.139D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.71D-09 MaxDP=4.36D-07 DE=-9.19D-11 OVMax= 3.58D-07

 Error on total polarization charges =  0.01678
 SCF Done:  E(UBHandHLYP) =  -2905.09630541     A.U. after   24 cycles
            NFock= 24  Conv=0.17D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900679760380D+03 PE=-1.121458275588D+04 EE= 3.238531248511D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Mon Aug  2 21:17:46 2021, MaxMem=  4294967296 cpu:     11241.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.91397938D+02


 **** Warning!!: The largest beta MO coefficient is  0.89743745D+02

 Leave Link  801 at Mon Aug  2 21:17:46 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Mon Aug  2 21:17:48 2021, MaxMem=  4294967296 cpu:        23.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Aug  2 21:17:48 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Aug  2 21:32:26 2021, MaxMem=  4294967296 cpu:     13995.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 1.46D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.15D+01 4.00D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.11D-01 1.03D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.42D-03 4.24D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.05D-05 6.30D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.67D-07 4.70D-05.
    110 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.44D-09 2.89D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.79D-11 3.94D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.36D-13 1.92D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.02D-15 4.51D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.51D-16 1.42D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   874 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.39 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Aug  2 22:57:23 2021, MaxMem=  4294967296 cpu:     81425.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     262
 Leave Link  701 at Mon Aug  2 22:57:42 2021, MaxMem=  4294967296 cpu:       300.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Aug  2 22:57:42 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Aug  2 23:07:42 2021, MaxMem=  4294967296 cpu:      9605.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.88266132D+00-4.69704251D+00-2.57101986D+00
 Polarizability= 2.44547226D+02 5.39647119D+00 2.05461809D+02
                -4.74972366D-02 9.51830252D-01 1.99169287D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000032436    0.000005408    0.000047566
      2        6          -0.000025351    0.000057826   -0.000043968
      3        6          -0.000015515   -0.000002329   -0.000027356
      4        1           0.000087562   -0.000146087   -0.000017702
      5        1           0.000018939    0.000013435   -0.000025676
      6        1          -0.000008218   -0.000028273   -0.000023361
      7        6          -0.000088859   -0.000136406    0.000239746
      8        1          -0.000128325   -0.000010843   -0.000014061
      9        1          -0.000029884   -0.000018626   -0.000022658
     10        1          -0.000032369   -0.000002200   -0.000018945
     11        6           0.000133672    0.000028812   -0.000053458
     12        8          -0.000072760    0.000052390    0.000107633
     13        7           0.000033115   -0.000023367   -0.000266530
     14        1          -0.000017791    0.000022818   -0.000019853
     15        1           0.000034001    0.000006043   -0.000117348
     16       29           0.000261940   -0.000002276   -0.000010105
     17        1          -0.000039543    0.000010031   -0.000038205
     18        1          -0.000141248   -0.000009942   -0.000008274
     19        1           0.000008617   -0.000009508    0.000001409
     20        6           0.000014264   -0.000017592   -0.000005083
     21        6           0.000003338    0.000013384    0.000029100
     22        1           0.000005772   -0.000011924    0.000010663
     23        6           0.000010799   -0.000048802    0.000022744
     24        1          -0.000006343    0.000028776    0.000004921
     25        8           0.000009206   -0.000009552   -0.000046231
     26        6          -0.000050576    0.000054860    0.000034891
     27        1          -0.000020028   -0.000002918    0.000022882
     28        7           0.000159205   -0.000175156    0.000000934
     29        6          -0.000006445    0.000230367    0.000114209
     30        8          -0.000150338   -0.000075596   -0.000042722
     31        1           0.000006064   -0.000059394   -0.000008985
     32        1          -0.000005887   -0.000014207    0.000002991
     33       17           0.000020075    0.000106192    0.000038642
     34        1          -0.000009483    0.000033474    0.000006055
     35        1          -0.000037769    0.000031861    0.000113706
     36        8           0.000020047    0.000012994   -0.000011050
     37        1          -0.000033077    0.000127240    0.000016313
     38        1          -0.000103732    0.000083626    0.000023049
     39        1           0.000168651   -0.000041972   -0.000104553
     40        1          -0.000004159   -0.000072567    0.000088668
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000266530 RMS     0.000074214
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Aug  2 23:07:43 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000531770 RMS     0.000109099
 Search for a local minimum.
 Step number   2 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10910D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.37D-04 DEPred=-1.11D-04 R= 1.24D+00
 TightC=F SS=  1.41D+00  RLast= 4.00D-01 DXNew= 5.0454D-01 1.2001D+00
 Trust test= 1.24D+00 RLast= 4.00D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
     Eigenvalues ---   -0.00034  -0.00008   0.00177   0.00193   0.00218
     Eigenvalues ---    0.00263   0.00299   0.00313   0.00334   0.00439
     Eigenvalues ---    0.00552   0.00671   0.00788   0.01081   0.01283
     Eigenvalues ---    0.01335   0.01685   0.01740   0.01954   0.02732
     Eigenvalues ---    0.03094   0.03148   0.03490   0.03572   0.03848
     Eigenvalues ---    0.03973   0.04090   0.04446   0.04489   0.04516
     Eigenvalues ---    0.04573   0.04683   0.04714   0.04772   0.04799
     Eigenvalues ---    0.04834   0.04859   0.04877   0.04948   0.05006
     Eigenvalues ---    0.05018   0.05035   0.05110   0.05308   0.05418
     Eigenvalues ---    0.05622   0.05823   0.05969   0.06458   0.07781
     Eigenvalues ---    0.08149   0.09135   0.09800   0.12641   0.12649
     Eigenvalues ---    0.12819   0.12972   0.13117   0.13714   0.14021
     Eigenvalues ---    0.14096   0.14450   0.15192   0.15441   0.15593
     Eigenvalues ---    0.15749   0.16032   0.16948   0.17320   0.17393
     Eigenvalues ---    0.18705   0.19399   0.19482   0.20592   0.20936
     Eigenvalues ---    0.21266   0.23170   0.24482   0.27381   0.27504
     Eigenvalues ---    0.30189   0.30502   0.31435   0.31646   0.31974
     Eigenvalues ---    0.32135   0.33824   0.34203   0.34901   0.34964
     Eigenvalues ---    0.35006   0.35037   0.35183   0.35197   0.35248
     Eigenvalues ---    0.35297   0.35450   0.35481   0.35842   0.36028
     Eigenvalues ---    0.36181   0.36187   0.36286   0.36935   0.46822
     Eigenvalues ---    0.47090   0.47523   0.47923   0.49626   0.50199
     Eigenvalues ---    0.54835   0.55589   0.80931   0.82657
 Eigenvalue     1 is  -3.39D-04 should be greater than     0.000000 Eigenvector:
                          D17       D23       D16       D60       D56
   1                   -0.18355  -0.17723  -0.17563   0.17449   0.17299
                          D22       D61       D57       D52       D20
   1                   -0.16931   0.16873   0.16723   0.16216  -0.15936
 Eigenvalue     2 is  -8.09D-05 should be greater than     0.000000 Eigenvector:
                          D64       D61       D65       D57       D63
   1                   -0.20023  -0.19672  -0.19470  -0.19121  -0.18400
                          D67      D110       D68      D109      D116
   1                   -0.17813   0.17338  -0.17260   0.17175   0.17157
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-5.30395092D-04 EMin=-3.38539661D-04
 Quintic linear search produced a step of  0.47496.
 Iteration  1 RMS(Cart)=  0.29285036 RMS(Int)=  0.01433273
 Iteration  2 RMS(Cart)=  0.04142690 RMS(Int)=  0.00076290
 Iteration  3 RMS(Cart)=  0.00041868 RMS(Int)=  0.00074009
 Iteration  4 RMS(Cart)=  0.00000012 RMS(Int)=  0.00074009
 ITry= 1 IFail=0 DXMaxC= 1.36D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92567   0.00007   0.00049  -0.00037   0.00011   2.92578
    R2        2.86199   0.00001  -0.00116  -0.00277  -0.00418   2.85781
    R3        2.78594  -0.00004  -0.00073  -0.00100  -0.00300   2.78294
    R4        2.05052  -0.00004   0.00038  -0.00027   0.00011   2.05063
    R5        2.88240   0.00005   0.00016  -0.00306  -0.00290   2.87950
    R6        2.88018   0.00032  -0.00065   0.00231   0.00166   2.88183
    R7        2.05484  -0.00001  -0.00009  -0.00025  -0.00034   2.05450
    R8        2.05341  -0.00006   0.00001  -0.00046  -0.00045   2.05296
    R9        2.04877   0.00000   0.00002  -0.00002   0.00000   2.04877
   R10        2.05361  -0.00002   0.00028  -0.00108  -0.00081   2.05280
   R11        2.05054   0.00013   0.00011   0.00038   0.00049   2.05102
   R12        2.05432  -0.00003   0.00015  -0.00089  -0.00074   2.05357
   R13        2.04948  -0.00001  -0.00005   0.00014   0.00008   2.04957
   R14        2.29339   0.00004  -0.00005   0.00077   0.00163   2.29502
   R15        2.45824   0.00003  -0.00064   0.00008  -0.00056   2.45768
   R16        3.80455   0.00004  -0.00401   0.01448   0.01167   3.81622
   R17        1.90679   0.00003   0.00004   0.00212   0.00216   1.90895
   R18        1.90514   0.00006   0.00021   0.00039   0.00059   1.90573
   R19        3.90713   0.00005   0.00409   0.01331   0.01678   3.92391
   R20        3.86608   0.00000  -0.00279   0.00833   0.00495   3.87103
   R21        3.83147   0.00007   0.00423   0.01665   0.02118   3.85265
   R22        4.60846   0.00009  -0.00432  -0.04057  -0.04489   4.56357
   R23        2.05542   0.00004  -0.00007  -0.00009  -0.00016   2.05526
   R24        2.05330  -0.00011   0.00022  -0.00009   0.00012   2.05342
   R25        2.05385   0.00000  -0.00014  -0.00056  -0.00069   2.05316
   R26        2.88317  -0.00002   0.00016  -0.00123  -0.00107   2.88210
   R27        2.04943   0.00001  -0.00005   0.00006   0.00001   2.04944
   R28        2.88017   0.00004   0.00003   0.00106   0.00108   2.88125
   R29        2.91745   0.00012  -0.00046  -0.00139  -0.00185   2.91560
   R30        2.04720   0.00000  -0.00006  -0.00009  -0.00015   2.04705
   R31        2.05226  -0.00002   0.00003  -0.00020  -0.00018   2.05208
   R32        2.05081   0.00000   0.00001  -0.00008  -0.00007   2.05074
   R33        2.45103  -0.00002   0.00016   0.00035   0.00051   2.45154
   R34        1.81705  -0.00002   0.00005  -0.00034  -0.00029   1.81676
   R35        2.79041   0.00025  -0.00020  -0.00034  -0.00101   2.78940
   R36        2.85383   0.00005   0.00076  -0.00073   0.00035   2.85418
   R37        2.05273  -0.00009   0.00049   0.00101   0.00150   2.05424
   R38        1.90359   0.00015  -0.00003   0.00080   0.00077   1.90436
   R39        1.90888  -0.00010   0.00030   0.00026   0.00056   1.90944
   R40        2.29826  -0.00003  -0.00006  -0.00110  -0.00050   2.29776
   R41        1.80923  -0.00004  -0.00030   0.00041   0.00011   1.80934
    A1        1.96993   0.00012  -0.00440  -0.01574  -0.01893   1.95100
    A2        1.95051  -0.00053   0.00085  -0.01064  -0.00872   1.94179
    A3        1.88066   0.00031   0.00027   0.00506   0.00466   1.88532
    A4        1.87368   0.00023  -0.00212  -0.00263  -0.00839   1.86529
    A5        1.87834  -0.00018   0.00433   0.01234   0.01745   1.89579
    A6        1.90901   0.00005   0.00141   0.01336   0.01549   1.92450
    A7        1.96580   0.00040  -0.00080  -0.00763  -0.00844   1.95737
    A8        1.97744  -0.00032  -0.00095   0.00501   0.00400   1.98145
    A9        1.80910  -0.00004   0.00083   0.00300   0.00384   1.81294
   A10        1.93828  -0.00004  -0.00002  -0.00526  -0.00529   1.93298
   A11        1.86750  -0.00010   0.00062   0.00486   0.00551   1.87301
   A12        1.89661   0.00011   0.00054   0.00108   0.00161   1.89823
   A13        1.95373   0.00016  -0.00087  -0.00005  -0.00093   1.95280
   A14        1.90661  -0.00003   0.00011   0.00156   0.00168   1.90829
   A15        1.96013  -0.00002   0.00041  -0.00862  -0.00822   1.95191
   A16        1.87405  -0.00010   0.00073   0.00004   0.00077   1.87482
   A17        1.90648  -0.00002  -0.00063   0.00089   0.00023   1.90671
   A18        1.85843   0.00001   0.00034   0.00690   0.00725   1.86569
   A19        1.97078   0.00000  -0.00080   0.00790   0.00709   1.97786
   A20        1.94572   0.00004  -0.00107   0.00163   0.00054   1.94625
   A21        1.90858   0.00000   0.00077  -0.00576  -0.00499   1.90359
   A22        1.88713  -0.00003   0.00055   0.00403   0.00454   1.89167
   A23        1.87227  -0.00001   0.00083  -0.00662  -0.00578   1.86649
   A24        1.87559   0.00000  -0.00019  -0.00187  -0.00207   1.87352
   A25        2.12604  -0.00013  -0.00052  -0.00663  -0.00983   2.11622
   A26        2.08855   0.00015   0.00037   0.00402   0.00564   2.09419
   A27        2.06858  -0.00002   0.00014   0.00251   0.00390   2.07248
   A28        2.03210  -0.00001   0.00324   0.00169   0.00289   2.03499
   A29        1.91733   0.00011  -0.00041   0.00611   0.00661   1.92394
   A30        1.92139   0.00001  -0.00042  -0.00960  -0.00786   1.91353
   A31        1.96470  -0.00019   0.00022  -0.01044  -0.01563   1.94907
   A32        1.85342  -0.00005  -0.00146  -0.00508  -0.00732   1.84610
   A33        1.81709   0.00009   0.00161  -0.01758  -0.01450   1.80259
   A34        1.98308   0.00006   0.00042   0.03612   0.03838   2.02146
   A35        1.40449   0.00009  -0.00226  -0.00595  -0.01143   1.39306
   A36        2.87299  -0.00013   0.00419  -0.06060  -0.05690   2.81609
   A37        1.59834  -0.00008  -0.00443  -0.01355  -0.01623   1.58212
   A38        1.71951  -0.00003   0.00287   0.02880   0.03225   1.75177
   A39        1.77942  -0.00007   0.00456  -0.00143   0.00337   1.78279
   A40        2.75733  -0.00003  -0.01866  -0.02649  -0.04544   2.71189
   A41        1.71668   0.00001   0.01314   0.02729   0.04041   1.75709
   A42        1.40646   0.00000  -0.00047  -0.00852  -0.01035   1.39611
   A43        1.67835   0.00015  -0.00865   0.03186   0.02318   1.70153
   A44        1.79998   0.00002   0.00524  -0.00152   0.00406   1.80404
   A45        1.88338  -0.00001   0.00002   0.00203   0.00205   1.88543
   A46        1.96819   0.00011   0.00017  -0.00157  -0.00140   1.96679
   A47        1.87496  -0.00005  -0.00096  -0.00469  -0.00566   1.86930
   A48        1.94018  -0.00004   0.00018   0.00426   0.00443   1.94462
   A49        1.87785   0.00000   0.00035  -0.00031   0.00003   1.87788
   A50        1.91590  -0.00001   0.00021   0.00006   0.00027   1.91617
   A51        1.89127  -0.00003  -0.00023  -0.00255  -0.00278   1.88849
   A52        1.86825   0.00004  -0.00008  -0.00108  -0.00116   1.86709
   A53        1.80948   0.00002  -0.00007   0.00235   0.00228   1.81176
   A54        1.94989  -0.00007  -0.00004   0.00189   0.00186   1.95175
   A55        1.96090   0.00025  -0.00022   0.00514   0.00492   1.96582
   A56        1.97427  -0.00022   0.00060  -0.00600  -0.00541   1.96886
   A57        1.95395   0.00001   0.00004   0.00065   0.00069   1.95463
   A58        1.94257  -0.00002  -0.00022  -0.00356  -0.00378   1.93879
   A59        1.90549   0.00002   0.00009   0.00231   0.00240   1.90789
   A60        1.89188   0.00000   0.00002   0.00014   0.00016   1.89204
   A61        1.88483   0.00000   0.00003   0.00089   0.00092   1.88575
   A62        1.88292  -0.00001   0.00004  -0.00035  -0.00031   1.88261
   A63        1.93066   0.00005  -0.00025   0.00007  -0.00018   1.93048
   A64        1.95948   0.00039  -0.00013   0.01053   0.01127   1.97075
   A65        2.00786  -0.00011   0.00162   0.00569   0.00787   2.01573
   A66        1.89557  -0.00018   0.00085  -0.00499  -0.00448   1.89110
   A67        1.87394  -0.00010  -0.00049  -0.00299  -0.00518   1.86876
   A68        1.88344  -0.00009  -0.00105  -0.00502  -0.00596   1.87747
   A69        1.83618   0.00007  -0.00101  -0.00487  -0.00554   1.83064
   A70        1.97539   0.00002  -0.00027  -0.00290  -0.00639   1.96900
   A71        1.99478  -0.00009   0.00375  -0.00185   0.00285   1.99763
   A72        1.80076   0.00000  -0.00495   0.00880   0.00484   1.80561
   A73        1.90836   0.00006   0.00069  -0.00293  -0.00096   1.90740
   A74        1.92492  -0.00002   0.00025   0.00215   0.00306   1.92799
   A75        1.85238   0.00002   0.00019  -0.00239  -0.00273   1.84965
   A76        2.01255  -0.00015   0.00044  -0.00003   0.00098   2.01353
   A77        2.13192   0.00006  -0.00011   0.00139   0.00186   2.13378
   A78        2.13832   0.00008  -0.00035  -0.00159  -0.00315   2.13517
   A79        2.01739  -0.00001  -0.00161  -0.00145  -0.00472   2.01266
   A80        1.97923   0.00006  -0.00121   0.00488   0.00367   1.98290
    D1       -1.21684  -0.00002  -0.00961   0.01439   0.00367  -1.21317
    D2        1.00165   0.00000  -0.01114   0.00484  -0.00741   0.99423
    D3        3.05410  -0.00006  -0.01045   0.01048  -0.00108   3.05302
    D4        2.95236  -0.00002  -0.00426   0.03696   0.03378   2.98615
    D5       -1.11234   0.00000  -0.00579   0.02742   0.02270  -1.08963
    D6        0.94012  -0.00006  -0.00511   0.03305   0.02904   0.96916
    D7        0.85463   0.00004  -0.00669   0.02360   0.01694   0.87157
    D8        3.07311   0.00006  -0.00822   0.01406   0.00586   3.07897
    D9       -1.15762   0.00000  -0.00753   0.01969   0.01219  -1.14543
   D10       -1.92190   0.00046   0.00910   0.12282   0.13156  -1.79034
   D11        1.21286   0.00042   0.00499   0.10653   0.11149   1.32436
   D12        0.23517   0.00003   0.00572   0.09714   0.10295   0.33812
   D13       -2.91325  -0.00001   0.00161   0.08085   0.08288  -2.83038
   D14        2.28847   0.00012   0.00852   0.11782   0.12583   2.41429
   D15       -0.85996   0.00008   0.00441   0.10153   0.10576  -0.75420
   D16       -2.27945  -0.00007  -0.02102  -0.20663  -0.22814  -2.50760
   D17       -0.24439  -0.00007  -0.02328  -0.21485  -0.23777  -0.48217
   D18        1.98756  -0.00013  -0.02288  -0.18250  -0.20516   1.78241
   D19        1.83482  -0.00004  -0.01453  -0.17810  -0.19347   1.64135
   D20       -2.41331  -0.00004  -0.01680  -0.18631  -0.20310  -2.61641
   D21       -0.18135  -0.00010  -0.01640  -0.15396  -0.17048  -0.35184
   D22       -0.19840   0.00001  -0.01923  -0.19826  -0.21770  -0.41610
   D23        1.83666   0.00001  -0.02149  -0.20647  -0.22733   1.60933
   D24       -2.21457  -0.00005  -0.02109  -0.17412  -0.19472  -2.40929
   D25       -0.82429  -0.00012   0.00339  -0.02242  -0.01902  -0.84331
   D26       -2.89756  -0.00008   0.00295  -0.02345  -0.02049  -2.91805
   D27        1.32783  -0.00005   0.00220  -0.02776  -0.02553   1.30229
   D28       -3.06343   0.00001   0.00536  -0.01858  -0.01325  -3.07668
   D29        1.14648   0.00006   0.00492  -0.01961  -0.01471   1.13177
   D30       -0.91132   0.00009   0.00417  -0.02392  -0.01976  -0.93107
   D31        1.15246  -0.00003   0.00433  -0.01988  -0.01555   1.13691
   D32       -0.92081   0.00001   0.00389  -0.02091  -0.01702  -0.93783
   D33       -2.97861   0.00004   0.00315  -0.02523  -0.02207  -3.00068
   D34        0.98156  -0.00015  -0.00122   0.05213   0.05093   1.03248
   D35       -1.14705  -0.00014  -0.00056   0.03990   0.03934  -1.10771
   D36        3.06465  -0.00016  -0.00016   0.04491   0.04475   3.10940
   D37       -3.06877   0.00010  -0.00312   0.04138   0.03826  -3.03051
   D38        1.08581   0.00011  -0.00247   0.02916   0.02668   1.11248
   D39       -0.98569   0.00009  -0.00206   0.03417   0.03209  -0.95359
   D40       -1.01914   0.00002  -0.00204   0.04491   0.04288  -0.97627
   D41        3.13544   0.00003  -0.00138   0.03268   0.03129  -3.11646
   D42        1.06395   0.00001  -0.00098   0.03769   0.03671   1.10065
   D43       -0.16718   0.00008   0.00813   0.01505   0.02384  -0.14334
   D44        2.98116   0.00012   0.01220   0.03116   0.04366   3.02482
   D45        0.05311   0.00012   0.00132   0.03450   0.03574   0.08885
   D46       -3.09509   0.00008  -0.00266   0.01870   0.01612  -3.07897
   D47        0.03585  -0.00009  -0.01384  -0.08403  -0.09816  -0.06231
   D48        1.78918  -0.00008  -0.00304  -0.14155  -0.14398   1.64520
   D49        2.81710  -0.00012  -0.03135  -0.10495  -0.13626   2.68084
   D50       -1.65917  -0.00012  -0.02654  -0.10682  -0.13305  -1.79222
   D51        0.09506   0.00009   0.01660   0.13326   0.14946   0.24451
   D52       -2.77651   0.00021   0.01212   0.19705   0.20944  -2.56707
   D53       -1.12816   0.00005   0.01534   0.15978   0.17484  -0.95332
   D54        1.79339   0.00007   0.01731   0.15783   0.17474   1.96813
   D55       -1.98065   0.00000   0.01599   0.14212   0.15806  -1.82260
   D56        1.43097   0.00013   0.01151   0.20591   0.21804   1.64901
   D57        3.07932  -0.00004   0.01473   0.16863   0.18344  -3.02043
   D58       -0.28232  -0.00002   0.01670   0.16669   0.18334  -0.09898
   D59        2.29410  -0.00001   0.01656   0.14132   0.15728   2.45138
   D60       -0.57746   0.00011   0.01208   0.20511   0.21726  -0.36020
   D61        1.07089  -0.00005   0.01530   0.16784   0.18266   1.25355
   D62       -2.29075  -0.00003   0.01727   0.16590   0.18256  -2.10818
   D63        0.91152  -0.00003  -0.04916  -0.04922  -0.09834   0.81319
   D64       -1.28854  -0.00006  -0.05308  -0.04102  -0.09389  -1.38243
   D65        2.99175  -0.00004  -0.05210  -0.04264  -0.09491   2.89683
   D66        2.61422  -0.00003  -0.03846  -0.11945  -0.15800   2.45622
   D67        0.41416  -0.00005  -0.04238  -0.11125  -0.15356   0.26060
   D68       -1.58874  -0.00004  -0.04139  -0.11287  -0.15458  -1.74332
   D69       -0.13882   0.00001  -0.01963  -0.09086  -0.11019  -0.24901
   D70       -2.33888  -0.00002  -0.02355  -0.08267  -0.10575  -2.44463
   D71        1.94141   0.00000  -0.02256  -0.08428  -0.10677   1.83464
   D72       -1.92499   0.00001  -0.02617  -0.08403  -0.10999  -2.03498
   D73        2.15813  -0.00001  -0.03009  -0.07583  -0.10554   2.05259
   D74        0.15523   0.00000  -0.02910  -0.07744  -0.10657   0.04867
   D75       -2.80588   0.00010   0.00392   0.12627   0.13065  -2.67524
   D76       -1.61800   0.00017   0.00379   0.09901   0.10236  -1.51564
   D77        0.10329   0.00000   0.01148   0.06860   0.07997   0.18327
   D78        1.74720   0.00015   0.00165   0.09999   0.10114   1.84834
   D79       -1.09368  -0.00002  -0.00020   0.01478   0.01458  -1.07910
   D80        3.13548  -0.00001   0.00007   0.01659   0.01666  -3.13105
   D81        0.89498   0.00013  -0.00054   0.01891   0.01837   0.91335
   D82        3.07170  -0.00005  -0.00048   0.01016   0.00969   3.08139
   D83        1.01768  -0.00004  -0.00021   0.01197   0.01176   1.02944
   D84       -1.22282   0.00010  -0.00082   0.01430   0.01347  -1.20934
   D85        0.99614  -0.00002  -0.00116   0.00785   0.00670   1.00284
   D86       -1.05788  -0.00001  -0.00090   0.00967   0.00877  -1.04910
   D87        2.98481   0.00013  -0.00150   0.01199   0.01048   2.99529
   D88       -3.09185  -0.00002   0.00140  -0.00424  -0.00284  -3.09470
   D89        1.07090  -0.00001   0.00149  -0.00234  -0.00085   1.07005
   D90       -1.00575   0.00000   0.00152  -0.00120   0.00032  -1.00543
   D91       -1.02406  -0.00007   0.00105  -0.00694  -0.00589  -1.02995
   D92        3.13869  -0.00006   0.00115  -0.00505  -0.00390   3.13479
   D93        1.06204  -0.00005   0.00117  -0.00390  -0.00273   1.05931
   D94        1.20931   0.00004   0.00122  -0.00330  -0.00209   1.20722
   D95       -0.91112   0.00005   0.00131  -0.00141  -0.00010  -0.91122
   D96       -2.98778   0.00006   0.00134  -0.00026   0.00107  -2.98670
   D97        0.77458  -0.00003   0.00113  -0.02469  -0.02311   0.75147
   D98        2.92460   0.00007   0.00164  -0.01552  -0.01436   2.91024
   D99       -1.30668  -0.00004   0.00196  -0.02165  -0.01965  -1.32633
   D100      -1.26365  -0.00013   0.00154  -0.02551  -0.02353  -1.28718
   D101       0.88637  -0.00003   0.00205  -0.01635  -0.01478   0.87159
   D102       2.93828  -0.00014   0.00238  -0.02248  -0.02007   2.91821
   D103       2.79191  -0.00007   0.00128  -0.02743  -0.02571   2.76620
   D104      -1.34125   0.00003   0.00178  -0.01826  -0.01696  -1.35821
   D105       0.71065  -0.00008   0.00211  -0.02439  -0.02225   0.68841
   D106       3.11229  -0.00013  -0.00084  -0.01809  -0.01889   3.09340
   D107       0.00030   0.00001   0.00034  -0.00952  -0.00922  -0.00892
   D108       2.37095   0.00004   0.02487   0.10868   0.13358   2.50453
   D109      -1.66682  -0.00001   0.03026   0.10146   0.13158  -1.53525
   D110       0.36375   0.00004   0.03104   0.09808   0.12947   0.49322
   D111       0.14745  -0.00002   0.02324   0.09613   0.11927   0.26673
   D112       2.39286  -0.00007   0.02863   0.08891   0.11727   2.51014
   D113      -1.85975  -0.00002   0.02942   0.08554   0.11516  -1.74458
   D114      -1.82388   0.00000   0.02515   0.10559   0.13090  -1.69298
   D115       0.42153  -0.00005   0.03055   0.09837   0.12890   0.55043
   D116       2.45210  -0.00001   0.03133   0.09500   0.12679   2.57889
   D117       0.90580  -0.00020  -0.01478  -0.05154  -0.06632   0.83948
   D118      -2.26551  -0.00034  -0.01596  -0.06009  -0.07591  -2.34141
   D119       3.10074   0.00016  -0.01418  -0.03593  -0.04984   3.05090
   D120      -0.07057   0.00001  -0.01536  -0.04448  -0.05943  -0.13000
   D121      -1.17934   0.00004  -0.01607  -0.04525  -0.06142  -1.24076
   D122       1.93254  -0.00010  -0.01726  -0.05380  -0.07101   1.86153
   D123       3.06452  -0.00016  -0.00184  -0.04074  -0.04249   3.02202
   D124      -0.04535   0.00000  -0.00058  -0.03158  -0.03223  -0.07757
         Item               Value     Threshold  Converged?
 Maximum Force            0.000532     0.000450     NO 
 RMS     Force            0.000109     0.000300     YES
 Maximum Displacement     1.355848     0.001800     NO 
 RMS     Displacement     0.311388     0.001200     NO 
 Predicted change in Energy=-7.283164D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Aug  2 23:07:43 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.038349    0.272368   -0.699252
      2          6           0        3.414843   -1.224769   -0.817278
      3          6           0        4.812928   -1.509453   -0.282314
      4          1           0        5.546402   -0.809970   -0.673419
      5          1           0        5.118264   -2.504093   -0.587058
      6          1           0        4.842018   -1.489037    0.803402
      7          6           0        2.392369   -2.161504   -0.182688
      8          1           0        1.400314   -2.069943   -0.613316
      9          1           0        2.316728   -2.001340    0.889484
     10          1           0        2.709471   -3.187486   -0.334768
     11          6           0        2.837796    0.688808    0.740667
     12          8           0        1.725177    0.831245    1.206210
     13          7           0        1.780673    0.564072   -1.407714
     14          1           0        1.826102    1.476459   -1.838912
     15          1           0        1.658225   -0.091050   -2.164571
     16         29           0        0.182393    0.736661   -0.093435
     17          1           0       -3.735540   -0.635403   -1.932462
     18          1           0       -3.748542    1.545027   -0.684749
     19          1           0       -4.484931    0.729520    0.688056
     20          6           0       -4.361887    0.697531   -0.390964
     21          6           0       -3.778811   -0.636363   -0.845727
     22          1           0       -4.798898   -1.859504    0.636999
     23          6           0       -4.661761   -1.810048   -0.436397
     24          1           0       -4.239167   -2.752438   -0.771849
     25          8           0       -2.819848   -1.115325    1.881541
     26          6           0       -2.307292   -0.817549   -0.418822
     27          1           0       -5.339908    0.841832   -0.836862
     28          7           0       -1.373664    0.008615   -1.209155
     29          6           0       -2.014979   -0.546485    1.037984
     30          8           0       -1.065938    0.123396    1.397206
     31          1           0       -2.546986   -0.933062    2.785197
     32          1           0       -5.639032   -1.701240   -0.895491
     33         17           0       -0.335534    3.084026   -0.324839
     34          1           0        3.435751   -1.404590   -1.889293
     35          1           0        3.850527    0.856880   -1.119078
     36          8           0        3.867433    0.872383    1.513694
     37          1           0        4.706708    0.794709    1.059473
     38          1           0       -2.032808   -1.858492   -0.569780
     39          1           0       -1.094172   -0.500425   -2.032751
     40          1           0       -1.835424    0.843604   -1.541628
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548256   0.000000
     3  C    2.549089   1.523768   0.000000
     4  H    2.731749   2.176303   1.086381   0.000000
     5  H    3.470932   2.142734   1.084162   1.749518   0.000000
     6  H    2.934917   2.175607   1.086297   1.771521   1.743567
     7  C    2.570575   1.525001   2.508825   3.466321   2.776938
     8  H    2.859539   2.194139   3.474139   4.333726   3.743304
     9  H    2.866106   2.173006   2.801085   3.780585   3.206484
    10  H    3.494509   2.140706   2.691296   3.716912   2.516537
    11  C    1.512286   2.534158   3.127297   3.403310   4.142222
    12  O    2.380662   3.343153   4.150756   4.563809   5.084617
    13  N    1.472670   2.493808   3.841952   4.075278   4.607236
    14  H    2.053826   3.296130   4.501088   4.519597   5.315098
    15  H    2.045477   2.487213   3.937881   4.225908   4.503687
    16  Cu   2.956191   3.849662   5.150006   5.612579   5.925283
    17  H    6.944813   7.260783   8.750043   9.368570   9.148331
    18  H    6.905198   7.681369   9.098932   9.588645   9.748085
    19  H    7.663769   8.275972   9.612742  10.239692  10.212910
    20  C    7.418847   8.022127   9.437150  10.026291  10.008102
    21  C    6.879019   7.217734   8.654345   9.328420   9.094683
    22  H    8.231214   8.365606   9.662032  10.480646  10.013187
    23  C    7.981055   8.106736   9.480708  10.259772   9.805778
    24  H    7.881431   7.805108   9.150140   9.976984   9.362549
    25  O    6.550164   6.794628   7.943354   8.753010   8.428301
    26  C    5.462823   5.750429   7.155061   7.857823   7.616536
    27  H    8.398715   8.995382  10.436290  11.012125  10.983213
    28  N    4.449204   4.960303   6.437195   6.988877   6.988979
    29  C    5.405981   5.777979   7.020742   7.757113   7.573384
    30  O    4.611127   5.176764   6.328352   6.991544   7.006094
    31  H    6.692563   6.971823   7.994384   8.802278   8.520345
    32  H    8.901155   9.066741  10.471687  11.223083  10.791622
    33  Cl   4.407799   5.733545   6.899892   7.062711   7.812793
    34  H    2.094353   1.087194   2.118960   2.507343   2.394906
    35  H    1.085146   2.148061   2.688107   2.419296   3.631300
    36  O    2.438141   3.168014   3.129337   3.229971   4.168732
    37  H    2.479794   3.044569   2.668490   2.506590   3.709789
    38  H    5.502177   5.489969   6.860653   7.652095   7.180176
    39  H    4.410573   4.725809   6.243075   6.785338   6.685736
    40  H    4.978912   5.689302   7.164030   7.614423   7.776378
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.724953   0.000000
     8  H    3.766944   1.085355   0.000000
     9  H    2.578169   1.086705   1.761513   0.000000
    10  H    2.954304   1.084583   1.743669   1.749280   0.000000
    11  C    2.960381   3.029070   3.392688   2.744185   4.024759
    12  O    3.906490   3.366115   3.439928   2.910976   4.415161
    13  N    4.298386   3.050184   2.777368   3.485083   4.010993
    14  H    4.987157   4.037141   3.776288   4.447464   4.979475
    15  H    4.571627   2.958649   2.527633   3.661978   3.747161
    16  Cu   5.241198   3.645726   3.103327   3.608069   4.673681
    17  H    9.043680   6.553012   5.493183   6.816092   7.113644
    18  H    9.231353   7.190356   6.291569   7.200169   8.014057
    19  H    9.587872   7.510890   6.645802   7.332171   8.255212
    20  C    9.535170   7.337399   6.396195   7.316238   8.068495
    21  C    8.818468   6.391332   5.378894   6.483032   6.990501
    22  H    9.649467   7.244130   6.327544   7.121517   7.686578
    23  C    9.589681   7.067435   6.070223   7.105903   7.499515
    24  H    9.302984   6.683830   5.682841   6.804699   6.975950
    25  O    7.746369   5.702870   4.994534   5.305997   6.307079
    26  C    7.284049   4.893750   3.918248   4.949200   5.549016
    27  H   10.573318   8.320822   7.345680   8.347932   9.015543
    28  N    6.702839   4.466100   3.517155   4.697147   5.258479
    29  C    6.925450   4.850056   4.088025   4.571908   5.583885
    30  O    6.152763   4.435845   3.864626   4.026750   5.311816
    31  H    7.670333   5.891913   5.331375   5.328288   6.515132
    32  H   10.619966   8.076096   7.054641   8.159063   8.498284
    33  Cl   6.999491   5.914156   5.446079   5.862594   6.971658
    34  H    3.038968   2.138707   2.492753   3.054493   2.474419
    35  H    3.190973   3.480472   3.850406   3.815269   4.274815
    36  O    2.651535   3.775976   4.389547   3.324546   4.608711
    37  H    2.302038   3.954532   4.683663   3.682227   4.668055
    38  H    7.020353   4.452398   3.439904   4.590024   4.930585
    39  H    6.652779   4.282275   3.271184   4.735656   4.956928
    40  H    7.451752   5.362054   4.452025   5.589667   6.193728
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214471   0.000000
    13  N    2.397625   2.628129   0.000000
    14  H    2.880650   3.114363   1.010172   0.000000
    15  H    3.231095   3.495323   1.008470   1.609758   0.000000
    16  Cu   2.783735   2.019457   2.076443   2.509137   2.674471
    17  H    7.218580   6.466974   5.669454   5.949839   5.426131
    18  H    6.792994   5.834965   5.661905   5.693281   5.839500
    19  H    7.323029   6.232518   6.608890   6.839052   6.822697
    20  C    7.288079   6.294537   6.227570   6.402694   6.325290
    21  C    6.931970   6.054602   5.715307   6.071695   5.621217
    22  H    8.051319   7.080091   7.303789   7.819809   7.257456
    23  C    7.992066   7.104053   6.934325   7.406791   6.773756
    24  H    8.013319   7.233872   6.902321   7.470588   6.618300
    25  O    6.046935   4.990236   5.899522   6.491838   6.121544
    26  C    5.485021   4.649737   4.426990   4.935998   4.393264
    27  H    8.329877   7.354569   7.148825   7.263509   7.183798
    28  N    4.690507   4.014166   3.209018   3.576264   3.180425
    29  C    5.016351   3.989387   4.649920   5.207950   4.894509
    30  O    3.998733   2.885802   4.020568   4.546112   4.489244
    31  H    5.983848   4.884399   6.208908   6.805297   6.549274
    32  H    8.958010   8.066114   7.774704   8.167988   7.579791
    33  Cl   4.116114   3.415503   3.464263   3.090203   4.176218
    34  H    3.414170   4.184156   2.616645   3.300599   2.227277
    35  H    2.124270   3.150355   2.110294   2.236143   2.607262
    36  O    1.300547   2.164601   3.603366   3.971386   4.397549
    37  H    1.898865   2.985364   3.834304   4.142862   4.524630
    38  H    5.650556   4.950886   4.594952   5.255833   4.392145
    39  H    4.956459   4.495880   3.128667   3.531805   2.785795
    40  H    5.203058   4.497627   3.629357   3.727688   3.669771
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.540350   0.000000
    18  H    4.056520   2.512217   0.000000
    19  H    4.732303   3.048232   1.758385   0.000000
    20  C    4.554177   2.131956   1.086624   1.086484   0.000000
    21  C    4.259375   1.087596   2.187532   2.171804   1.525143
    22  H    5.664527   3.038302   3.800145   2.608492   2.790361
    23  C    5.483537   2.115629   3.485998   2.782997   2.525855
    24  H    5.673116   2.466272   4.326258   3.783617   3.473099
    25  O    4.042750   3.951637   3.811272   2.756876   3.290685
    26  C    2.952961   2.089061   2.780231   2.891490   2.552959
    27  H    5.573110   2.440606   1.746444   1.751849   1.084516
    28  N    2.048462   2.552723   2.876737   3.714715   3.173881
    29  C    2.784783   3.433917   3.216749   2.802017   3.016197
    30  O    2.038733   4.334656   3.681296   3.543980   3.793476
    31  H    4.303952   4.874173   4.430032   3.304211   4.005084
    32  H    6.362046   2.415490   3.762527   3.122204   2.764009
    33  Cl   2.414936   5.289484   3.761206   4.877207   4.680945
    34  H    4.288870   7.212554   7.859087   8.598510   8.213834
    35  H    3.810722   7.774118   7.642515   8.530054   8.246167
    36  O    4.022537   8.482606   7.955418   8.394288   8.448668
    37  H    4.669261   9.070196   8.665826   9.199372   9.184369
    38  H    3.445118   2.500429   3.813254   3.780591   3.462634
    39  H    2.630769   2.646716   3.612017   4.518054   3.848184
    40  H    2.486018   2.439397   2.210488   3.464736   2.779996
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.176035   0.000000
    23  C    1.524693   1.083250   0.000000
    24  H    2.166831   1.759399   1.085916   0.000000
    25  O    2.930359   2.453432   3.041072   3.425651   0.000000
    26  C    1.542868   2.899746   2.555169   2.756912   2.375511
    27  H    2.149922   3.124448   2.766356   3.759606   4.191764
    28  N    2.516507   4.316293   3.836180   4.003218   3.592644
    29  C    2.582159   3.104032   3.282658   3.617836   1.297297
    30  O    3.601064   4.294741   4.475517   4.800480   2.201184
    31  H    3.845650   3.247177   3.952220   4.338915   0.961388
    32  H    2.144029   1.754821   1.085202   1.754972   4.000375
    33  Cl   5.095956   6.729431   6.533042   7.035799   5.354855
    34  H    7.330014   8.625460   8.236808   7.872086   7.309951
    35  H    7.778900   9.234452   8.946374   8.865150   7.575434
    36  O    8.142986   9.128915   9.151253   9.169514   6.986130
    37  H    8.813727   9.878253   9.838222   9.796156   7.808526
    38  H    2.149016   3.017875   2.632780   2.389140   2.679683
    39  H    2.938502   4.764416   4.122033   4.068467   4.321775
    40  H    2.539948   4.564580   4.031326   4.393411   4.065044
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.482106   0.000000
    28  N    1.476088   4.069883   0.000000
    29  C    1.510366   4.061727   2.401886   0.000000
    30  O    2.392550   4.875862   2.626974   1.215920   0.000000
    31  H    3.215047   4.906116   4.268289   1.866875   2.288258
    32  H    3.479743   2.561274   4.606012   4.266795   5.431293
    33  Cl   4.372522   5.507573   3.364206   4.225923   3.502036
    34  H    5.957302   9.119552   5.058676   6.246260   5.779362
    35  H    6.419720   9.194779   5.293376   6.405194   5.571473
    36  O    6.687130   9.502693   5.969011   6.069782   4.991262
    37  H    7.347172  10.224129   6.537243   6.854221   5.821354
    38  H    1.087056   4.277849   2.080711   2.075231   2.954954
    39  H    2.043770   4.610649   1.007743   3.206154   3.486338
    40  H    2.059802   3.574648   1.010430   2.935811   3.122108
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.868090   0.000000
    33  Cl   5.540743   7.165995   0.000000
    34  H    7.606993   9.133856   6.067766   0.000000
    35  H    7.705545   9.830854   4.807713   2.424771   0.000000
    36  O    6.783886  10.139061   5.092789   4.117193   2.632872
    37  H    7.653718  10.820627   5.708020   3.891975   2.341580
    38  H    3.518048   3.624316   5.231559   5.643783   6.502968
    39  H    5.050788   4.836431   4.042373   4.621504   5.208370
    40  H    4.731202   4.621813   2.957995   5.741127   5.701645
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.957462   0.000000
    38  H    6.827253   7.423949   0.000000
    39  H    6.251351   6.699957   2.205825   0.000000
    40  H    6.469807   7.040427   2.878328   1.611543   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.73D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.974491    0.062048   -0.707954
      2          6           0        3.311836   -1.443088   -0.841600
      3          6           0        4.707946   -1.767065   -0.324122
      4          1           0        5.454592   -1.083138   -0.717806
      5          1           0        4.984828   -2.766603   -0.639825
      6          1           0        4.749167   -1.756041    0.761337
      7          6           0        2.272923   -2.358863   -0.203128
      8          1           0        1.278938   -2.238975   -0.622194
      9          1           0        2.212830   -2.205400    0.871006
     10          1           0        2.562412   -3.391244   -0.366550
     11          6           0        2.799931    0.471907    0.737229
     12          8           0        1.696306    0.638540    1.215961
     13          7           0        1.717055    0.390899   -1.400392
     14          1           0        1.780852    1.305265   -1.825023
     15          1           0        1.570032   -0.254886   -2.160890
     16         29           0        0.137799    0.593113   -0.067472
     17          1           0       -3.832948   -0.665373   -1.874171
     18          1           0       -3.777613    1.504682   -0.609642
     19          1           0       -4.519586    0.697020    0.764793
     20          6           0       -4.408948    0.670550   -0.315719
     21          6           0       -3.864590   -0.673907   -0.787068
     22          1           0       -4.899254   -1.882809    0.697234
     23          6           0       -4.772416   -1.828261   -0.377181
     24          1           0       -4.377331   -2.778268   -0.724467
     25          8           0       -2.888858   -1.198535    1.925811
     26          6           0       -2.393620   -0.895406   -0.377643
     27          1           0       -5.387739    0.842930   -0.749801
     28          7           0       -1.447976   -0.086690   -1.171728
     29          6           0       -2.078983   -0.643392    1.077932
     30          8           0       -1.109562   -0.000453    1.431929
     31          1           0       -2.601827   -1.030393    2.827814
     32          1           0       -5.751492   -1.691275   -0.824739
     33         17           0       -0.323231    2.954520   -0.275136
     34          1           0        3.316723   -1.614827   -1.915133
     35          1           0        3.796605    0.629296   -1.132100
     36          8           0        3.842087    0.623385    1.500373
     37          1           0        4.674226    0.528271    1.036441
     38          1           0       -2.147099   -1.941681   -0.539595
     39          1           0       -1.190241   -0.596011   -2.002217
     40          1           0       -1.892072    0.762262   -1.492708
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5543934      0.1957384      0.1732365
 Leave Link  202 at Mon Aug  2 23:07:43 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2179.7179443941 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2731
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     168
 GePol: Fraction of low-weight points (<1% of avg)   =       6.15%
 GePol: Cavity surface area                          =    368.333 Ang**2
 GePol: Cavity volume                                =    400.987 Ang**3
 Leave Link  301 at Mon Aug  2 23:07:43 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.14D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   594   594   594   594   594 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Mon Aug  2 23:07:44 2021, MaxMem=  4294967296 cpu:        14.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Aug  2 23:07:44 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31621.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999872    0.008373   -0.006605    0.011892 Ang=   1.83 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.74880576930    
 Leave Link  401 at Mon Aug  2 23:07:53 2021, MaxMem=  4294967296 cpu:       122.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22375083.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2724.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.63D-15 for   2516    483.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for    303.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.02D-10 for   2416   2373.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.07D-14 for    303.
 Iteration    2 A*A^-1 deviation from orthogonality  is 8.45D-15 for   2309    831.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    303.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.80D-16 for   2074    159.
 E= -2904.89799452451    
 DIIS: error= 6.41D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.89799452451     IErMin= 1 ErrMin= 6.41D-03
 ErrMax= 6.41D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-01 BMatP= 5.14D-01
 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.41D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.440 Goal=   None    Shift=    0.000
 Gap=     0.441 Goal=   None    Shift=    0.000
 GapD=    0.440 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.74D-03 MaxDP=1.11D+00              OVMax= 5.77D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.58D-03    CP:  9.59D-01
 E= -2905.08955666751     Delta-E=       -0.191562142994 Rises=F Damp=F
 DIIS: error= 1.37D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.08955666751     IErMin= 2 ErrMin= 1.37D-03
 ErrMax= 1.37D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-02 BMatP= 5.14D-01
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02
 Coeff-Com: -0.102D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.101D+00 0.110D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.83D-03 MaxDP=5.63D-01 DE=-1.92D-01 OVMax= 1.34D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.21D-03    CP:  9.20D-01  9.80D-01
 E= -2905.09514717460     Delta-E=       -0.005590507089 Rises=F Damp=F
 DIIS: error= 7.35D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09514717460     IErMin= 3 ErrMin= 7.35D-04
 ErrMax= 7.35D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-03 BMatP= 1.34D-02
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.35D-03
 Coeff-Com: -0.543D-01 0.441D+00 0.613D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.539D-01 0.438D+00 0.616D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=4.63D-04 MaxDP=1.26D-01 DE=-5.59D-03 OVMax= 3.68D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.11D-04    CP:  9.30D-01  9.99D-01  8.62D-01
 E= -2905.09594582773     Delta-E=       -0.000798653135 Rises=F Damp=F
 DIIS: error= 4.67D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09594582773     IErMin= 4 ErrMin= 4.67D-04
 ErrMax= 4.67D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-04 BMatP= 4.71D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.67D-03
 Coeff-Com: -0.101D-01 0.402D-01 0.281D+00 0.689D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.101D-01 0.400D-01 0.279D+00 0.691D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.08D-05 MaxDP=1.17D-02 DE=-7.99D-04 OVMax= 1.68D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.29D-05    CP:  9.30D-01  9.95D-01  8.80D-01  1.06D+00
 E= -2905.09602634322     Delta-E=       -0.000080515490 Rises=F Damp=F
 DIIS: error= 2.29D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09602634322     IErMin= 5 ErrMin= 2.29D-04
 ErrMax= 2.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-04 BMatP= 7.90D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03
 Coeff-Com:  0.186D-02-0.406D-01 0.743D-01 0.394D+00 0.571D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.185D-02-0.405D-01 0.741D-01 0.393D+00 0.572D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.37D-05 MaxDP=6.34D-03 DE=-8.05D-05 OVMax= 5.68D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.20D-05    CP:  9.29D-01  9.94D-01  9.00D-01  1.04D+00  8.05D-01
 E= -2905.09604731821     Delta-E=       -0.000020974991 Rises=F Damp=F
 DIIS: error= 3.83D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09604731821     IErMin= 6 ErrMin= 3.83D-05
 ErrMax= 3.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-06 BMatP= 1.90D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-02-0.177D-01 0.122D-01 0.100D+00 0.223D+00 0.681D+00
 Coeff:      0.123D-02-0.177D-01 0.122D-01 0.100D+00 0.223D+00 0.681D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.22D-06 MaxDP=9.55D-04 DE=-2.10D-05 OVMax= 3.46D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.21D-06    CP:  9.29D-01  9.94D-01  9.01D-01  1.04D+00  8.30D-01
                    CP:  9.94D-01
 E= -2905.09604881106     Delta-E=       -0.000001492850 Rises=F Damp=F
 DIIS: error= 3.76D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09604881106     IErMin= 7 ErrMin= 3.76D-05
 ErrMax= 3.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-06 BMatP= 7.16D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.292D-03-0.122D-02-0.847D-02-0.265D-01-0.396D-02 0.325D+00
 Coeff-Com:  0.715D+00
 Coeff:      0.292D-03-0.122D-02-0.847D-02-0.265D-01-0.396D-02 0.325D+00
 Coeff:      0.715D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.30D-06 MaxDP=1.30D-03 DE=-1.49D-06 OVMax= 3.74D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.95D-06    CP:  9.29D-01  9.94D-01  9.00D-01  1.04D+00  8.65D-01
                    CP:  1.07D+00  1.07D+00
 E= -2905.09604957713     Delta-E=       -0.000000766068 Rises=F Damp=F
 DIIS: error= 3.46D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09604957713     IErMin= 8 ErrMin= 3.46D-05
 ErrMax= 3.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-07 BMatP= 1.74D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.748D-04 0.224D-02-0.511D-02-0.228D-01-0.372D-01 0.229D-01
 Coeff-Com:  0.241D+00 0.799D+00
 Coeff:     -0.748D-04 0.224D-02-0.511D-02-0.228D-01-0.372D-01 0.229D-01
 Coeff:      0.241D+00 0.799D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.65D-06 MaxDP=6.16D-04 DE=-7.66D-07 OVMax= 3.72D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.32D-06    CP:  9.29D-01  9.94D-01  9.00D-01  1.04D+00  8.66D-01
                    CP:  1.10D+00  1.11D+00  1.26D+00
 E= -2905.09605005391     Delta-E=       -0.000000476773 Rises=F Damp=F
 DIIS: error= 3.16D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09605005391     IErMin= 9 ErrMin= 3.16D-05
 ErrMax= 3.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-07 BMatP= 4.38D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-03 0.103D-02 0.664D-03 0.892D-03-0.908D-02-0.779D-01
 Coeff-Com: -0.123D+00 0.221D+00 0.987D+00
 Coeff:     -0.104D-03 0.103D-02 0.664D-03 0.892D-03-0.908D-02-0.779D-01
 Coeff:     -0.123D+00 0.221D+00 0.987D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.79D-06 MaxDP=2.98D-04 DE=-4.77D-07 OVMax= 4.61D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.04D-06    CP:  9.29D-01  9.94D-01  9.00D-01  1.04D+00  8.62D-01
                    CP:  1.12D+00  1.15D+00  1.55D+00  1.51D+00
 E= -2905.09605056439     Delta-E=       -0.000000510479 Rises=F Damp=F
 DIIS: error= 2.85D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09605056439     IErMin=10 ErrMin= 2.85D-05
 ErrMax= 2.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 2.82D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-03-0.345D-02 0.622D-02 0.285D-01 0.551D-01-0.579D-02
 Coeff-Com: -0.256D+00-0.110D+01-0.431D+00 0.270D+01
 Coeff:      0.151D-03-0.345D-02 0.622D-02 0.285D-01 0.551D-01-0.579D-02
 Coeff:     -0.256D+00-0.110D+01-0.431D+00 0.270D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.29D-06 MaxDP=5.24D-04 DE=-5.10D-07 OVMax= 1.48D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.78D-06    CP:  9.29D-01  9.94D-01  9.00D-01  1.04D+00  8.56D-01
                    CP:  1.12D+00  1.23D+00  2.19D+00  3.00D+00  3.00D+00
 E= -2905.09605183997     Delta-E=       -0.000001275582 Rises=F Damp=F
 DIIS: error= 1.80D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09605183997     IErMin=11 ErrMin= 1.80D-05
 ErrMax= 1.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 2.14D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.161D-03-0.244D-02 0.184D-02 0.109D-01 0.283D-01 0.752D-01
 Coeff-Com:  0.153D-01-0.625D+00-0.124D+01 0.114D+01 0.159D+01
 Coeff:      0.161D-03-0.244D-02 0.184D-02 0.109D-01 0.283D-01 0.752D-01
 Coeff:      0.153D-01-0.625D+00-0.124D+01 0.114D+01 0.159D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.27D-06 MaxDP=6.52D-04 DE=-1.28D-06 OVMax= 1.83D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.74D-06    CP:  9.29D-01  9.94D-01  9.01D-01  1.04D+00  8.52D-01
                    CP:  1.12D+00  1.30D+00  2.85D+00  3.00D+00  3.00D+00
                    CP:  2.60D+00
 E= -2905.09605267876     Delta-E=       -0.000000838791 Rises=F Damp=F
 DIIS: error= 5.13D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09605267876     IErMin=12 ErrMin= 5.13D-06
 ErrMax= 5.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-08 BMatP= 1.06D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.195D-04 0.104D-03-0.120D-02-0.437D-02-0.639D-02 0.324D-01
 Coeff-Com:  0.897D-01 0.119D+00-0.388D+00-0.428D+00 0.664D+00 0.923D+00
 Coeff:      0.195D-04 0.104D-03-0.120D-02-0.437D-02-0.639D-02 0.324D-01
 Coeff:      0.897D-01 0.119D+00-0.388D+00-0.428D+00 0.664D+00 0.923D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.08D-06 MaxDP=2.51D-04 DE=-8.39D-07 OVMax= 6.80D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.36D-07    CP:  9.29D-01  9.94D-01  9.01D-01  1.04D+00  8.51D-01
                    CP:  1.12D+00  1.32D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.35D+00
 E= -2905.09605278849     Delta-E=       -0.000000109734 Rises=F Damp=F
 DIIS: error= 2.74D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09605278849     IErMin=13 ErrMin= 2.74D-06
 ErrMax= 2.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-09 BMatP= 2.57D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.218D-04 0.469D-03-0.752D-03-0.370D-02-0.658D-02-0.202D-02
 Coeff-Com:  0.329D-01 0.148D+00 0.608D-01-0.345D+00-0.170D-01 0.331D+00
 Coeff-Com:  0.802D+00
 Coeff:     -0.218D-04 0.469D-03-0.752D-03-0.370D-02-0.658D-02-0.202D-02
 Coeff:      0.329D-01 0.148D+00 0.608D-01-0.345D+00-0.170D-01 0.331D+00
 Coeff:      0.802D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.40D-07 MaxDP=7.02D-05 DE=-1.10D-07 OVMax= 1.19D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.08D-07    CP:  9.29D-01  9.94D-01  9.01D-01  1.04D+00  8.52D-01
                    CP:  1.12D+00  1.34D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.39D+00  1.35D+00
 E= -2905.09605280094     Delta-E=       -0.000000012448 Rises=F Damp=F
 DIIS: error= 2.49D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09605280094     IErMin=14 ErrMin= 2.49D-06
 ErrMax= 2.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-09 BMatP= 7.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-04 0.134D-03 0.326D-04-0.239D-03-0.384D-03-0.991D-02
 Coeff-Com: -0.104D-01 0.271D-01 0.120D+00-0.256D-01-0.170D+00-0.106D+00
 Coeff-Com:  0.296D+00 0.879D+00
 Coeff:     -0.117D-04 0.134D-03 0.326D-04-0.239D-03-0.384D-03-0.991D-02
 Coeff:     -0.104D-01 0.271D-01 0.120D+00-0.256D-01-0.170D+00-0.106D+00
 Coeff:      0.296D+00 0.879D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.34D-07 MaxDP=5.94D-05 DE=-1.24D-08 OVMax= 7.00D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.71D-07    CP:  9.29D-01  9.94D-01  9.01D-01  1.04D+00  8.53D-01
                    CP:  1.11D+00  1.34D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.42D+00  1.55D+00  1.29D+00
 E= -2905.09605280849     Delta-E=       -0.000000007548 Rises=F Damp=F
 DIIS: error= 2.28D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09605280849     IErMin=15 ErrMin= 2.28D-06
 ErrMax= 2.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-09 BMatP= 4.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-04-0.328D-03 0.581D-03 0.277D-02 0.491D-02-0.716D-03
 Coeff-Com: -0.267D-01-0.104D+00-0.300D-01 0.260D+00-0.194D-01-0.261D+00
 Coeff-Com: -0.562D+00 0.130D+00 0.161D+01
 Coeff:      0.136D-04-0.328D-03 0.581D-03 0.277D-02 0.491D-02-0.716D-03
 Coeff:     -0.267D-01-0.104D+00-0.300D-01 0.260D+00-0.194D-01-0.261D+00
 Coeff:     -0.562D+00 0.130D+00 0.161D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.68D-07 MaxDP=6.68D-05 DE=-7.55D-09 OVMax= 1.18D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.92D-07    CP:  9.29D-01  9.94D-01  9.01D-01  1.04D+00  8.54D-01
                    CP:  1.11D+00  1.35D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.47D+00  1.80D+00  1.75D+00  2.36D+00
 E= -2905.09605282065     Delta-E=       -0.000000012164 Rises=F Damp=F
 DIIS: error= 1.85D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09605282065     IErMin=16 ErrMin= 1.85D-06
 ErrMax= 1.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-09 BMatP= 3.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-04-0.120D-03-0.867D-05 0.271D-03 0.102D-03 0.905D-02
 Coeff-Com:  0.108D-01-0.206D-01-0.122D+00 0.336D-01 0.146D+00 0.109D+00
 Coeff-Com: -0.275D+00-0.785D+00-0.111D+00 0.200D+01
 Coeff:      0.104D-04-0.120D-03-0.867D-05 0.271D-03 0.102D-03 0.905D-02
 Coeff:      0.108D-01-0.206D-01-0.122D+00 0.336D-01 0.146D+00 0.109D+00
 Coeff:     -0.275D+00-0.785D+00-0.111D+00 0.200D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.93D-07 MaxDP=9.15D-05 DE=-1.22D-08 OVMax= 1.77D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.11D-07    CP:  9.29D-01  9.93D-01  9.01D-01  1.04D+00  8.54D-01
                    CP:  1.11D+00  1.35D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.53D+00  2.11D+00  2.10D+00  3.00D+00
                    CP:  2.44D+00
 E= -2905.09605283442     Delta-E=       -0.000000013767 Rises=F Damp=F
 DIIS: error= 1.18D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09605283442     IErMin=17 ErrMin= 1.18D-06
 ErrMax= 1.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 2.06D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.602D-05 0.221D-03-0.526D-03-0.227D-02-0.424D-02 0.619D-02
 Coeff-Com:  0.297D-01 0.772D-01-0.478D-01-0.192D+00 0.870D-01 0.286D+00
 Coeff-Com:  0.352D+00-0.546D+00-0.155D+01 0.118D+01 0.132D+01
 Coeff:     -0.602D-05 0.221D-03-0.526D-03-0.227D-02-0.424D-02 0.619D-02
 Coeff:      0.297D-01 0.772D-01-0.478D-01-0.192D+00 0.870D-01 0.286D+00
 Coeff:      0.352D+00-0.546D+00-0.155D+01 0.118D+01 0.132D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.97D-07 MaxDP=9.38D-05 DE=-1.38D-08 OVMax= 1.90D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.68D-07    CP:  9.29D-01  9.93D-01  9.01D-01  1.04D+00  8.54D-01
                    CP:  1.10D+00  1.36D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.60D+00  2.38D+00  2.48D+00  3.00D+00
                    CP:  3.00D+00  2.28D+00
 E= -2905.09605284240     Delta-E=       -0.000000007977 Rises=F Damp=F
 DIIS: error= 4.01D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09605284240     IErMin=18 ErrMin= 4.01D-07
 ErrMax= 4.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 1.10D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.397D-05 0.655D-04-0.861D-04-0.358D-03-0.440D-03-0.199D-02
 Coeff-Com: -0.992D-03 0.147D-01 0.370D-01-0.284D-01-0.461D-01-0.113D-01
 Coeff-Com:  0.159D+00 0.217D+00-0.153D+00-0.617D+00 0.185D+00 0.125D+01
 Coeff:     -0.397D-05 0.655D-04-0.861D-04-0.358D-03-0.440D-03-0.199D-02
 Coeff:     -0.992D-03 0.147D-01 0.370D-01-0.284D-01-0.461D-01-0.113D-01
 Coeff:      0.159D+00 0.217D+00-0.153D+00-0.617D+00 0.185D+00 0.125D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.36D-07 MaxDP=4.52D-05 DE=-7.98D-09 OVMax= 8.34D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.51D-08    CP:  9.29D-01  9.93D-01  9.01D-01  1.04D+00  8.53D-01
                    CP:  1.11D+00  1.36D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.63D+00  2.47D+00  2.54D+00  3.00D+00
                    CP:  3.00D+00  2.83D+00  1.71D+00
 E= -2905.09605284366     Delta-E=       -0.000000001268 Rises=F Damp=F
 DIIS: error= 1.08D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.09605284366     IErMin=19 ErrMin= 1.08D-07
 ErrMax= 1.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-11 BMatP= 2.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.452D-06-0.131D-04 0.571D-04 0.231D-03 0.544D-03-0.164D-02
 Coeff-Com: -0.504D-02-0.760D-02 0.188D-01 0.218D-01-0.275D-01-0.504D-01
 Coeff-Com: -0.119D-01 0.161D+00 0.229D+00-0.400D+00-0.191D+00 0.376D+00
 Coeff-Com:  0.888D+00
 Coeff:     -0.452D-06-0.131D-04 0.571D-04 0.231D-03 0.544D-03-0.164D-02
 Coeff:     -0.504D-02-0.760D-02 0.188D-01 0.218D-01-0.275D-01-0.504D-01
 Coeff:     -0.119D-01 0.161D+00 0.229D+00-0.400D+00-0.191D+00 0.376D+00
 Coeff:      0.888D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.85D-08 MaxDP=9.30D-06 DE=-1.27D-09 OVMax= 1.90D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.40D-08    CP:  9.29D-01  9.93D-01  9.01D-01  1.04D+00  8.53D-01
                    CP:  1.10D+00  1.36D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.64D+00  2.49D+00  2.54D+00  3.00D+00
                    CP:  3.00D+00  2.97D+00  1.87D+00  1.38D+00
 E= -2905.09605284361     Delta-E=        0.000000000056 Rises=F Damp=F
 DIIS: error= 8.53D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09605284366     IErMin=20 ErrMin= 8.53D-08
 ErrMax= 8.53D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-12 BMatP= 3.94D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.580D-06-0.140D-04 0.289D-04 0.114D-03 0.179D-03-0.119D-04
 Coeff-Com: -0.845D-03-0.361D-02-0.272D-02 0.859D-02 0.272D-02-0.746D-02
 Coeff-Com: -0.302D-01-0.233D-02 0.730D-01 0.204D-01-0.725D-01-0.129D+00
 Coeff-Com:  0.182D+00 0.962D+00
 Coeff:      0.580D-06-0.140D-04 0.289D-04 0.114D-03 0.179D-03-0.119D-04
 Coeff:     -0.845D-03-0.361D-02-0.272D-02 0.859D-02 0.272D-02-0.746D-02
 Coeff:     -0.302D-01-0.233D-02 0.730D-01 0.204D-01-0.725D-01-0.129D+00
 Coeff:      0.182D+00 0.962D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.96D-08 MaxDP=2.41D-06 DE= 5.64D-11 OVMax= 3.95D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.09605284385     Delta-E=       -0.000000000243 Rises=F Damp=F
 DIIS: error= 7.62D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09605284385     IErMin=20 ErrMin= 7.62D-08
 ErrMax= 7.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-12 BMatP= 7.66D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.265D-05-0.877D-05-0.335D-04-0.109D-03 0.258D-03 0.786D-03
 Coeff-Com:  0.141D-02-0.316D-02-0.369D-02 0.458D-02 0.862D-02 0.163D-02
 Coeff-Com: -0.293D-01-0.379D-01 0.733D-01 0.318D-01-0.768D-01-0.164D+00
 Coeff-Com:  0.521D-01 0.114D+01
 Coeff:      0.265D-05-0.877D-05-0.335D-04-0.109D-03 0.258D-03 0.786D-03
 Coeff:      0.141D-02-0.316D-02-0.369D-02 0.458D-02 0.862D-02 0.163D-02
 Coeff:     -0.293D-01-0.379D-01 0.733D-01 0.318D-01-0.768D-01-0.164D+00
 Coeff:      0.521D-01 0.114D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.63D-08 MaxDP=2.88D-06 DE=-2.43D-10 OVMax= 1.42D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.47D-08    CP:  1.00D+00
 E= -2905.09605284382     Delta-E=        0.000000000030 Rises=F Damp=F
 DIIS: error= 6.54D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09605284385     IErMin=20 ErrMin= 6.54D-08
 ErrMax= 6.54D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 2.80D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.282D-05-0.716D-05 0.961D-05 0.793D-05 0.825D-04 0.514D-04
 Coeff-Com:  0.355D-03-0.610D-03-0.481D-03 0.104D-02 0.589D-02-0.169D-02
 Coeff-Com: -0.163D-01-0.196D-02 0.203D-01 0.323D-01-0.623D-01-0.300D+00
 Coeff-Com:  0.541D-01 0.127D+01
 Coeff:     -0.282D-05-0.716D-05 0.961D-05 0.793D-05 0.825D-04 0.514D-04
 Coeff:      0.355D-03-0.610D-03-0.481D-03 0.104D-02 0.589D-02-0.169D-02
 Coeff:     -0.163D-01-0.196D-02 0.203D-01 0.323D-01-0.623D-01-0.300D+00
 Coeff:      0.541D-01 0.127D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.28D-09 MaxDP=1.68D-06 DE= 3.00D-11 OVMax= 1.42D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.83D-09    CP:  1.00D+00  1.39D+00
 E= -2905.09605284376     Delta-E=        0.000000000059 Rises=F Damp=F
 DIIS: error= 5.49D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.09605284385     IErMin=20 ErrMin= 5.49D-08
 ErrMax= 5.49D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-13 BMatP= 1.57D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-05 0.274D-04-0.903D-04-0.151D-03-0.172D-03 0.134D-02
 Coeff-Com:  0.437D-03-0.184D-02-0.223D-02 0.240D-02 0.108D-01 0.689D-02
 Coeff-Com: -0.297D-01-0.522D-02 0.435D-01 0.486D-01-0.110D+00-0.489D+00
 Coeff-Com:  0.322D+00 0.120D+01
 Coeff:     -0.121D-05 0.274D-04-0.903D-04-0.151D-03-0.172D-03 0.134D-02
 Coeff:      0.437D-03-0.184D-02-0.223D-02 0.240D-02 0.108D-01 0.689D-02
 Coeff:     -0.297D-01-0.522D-02 0.435D-01 0.486D-01-0.110D+00-0.489D+00
 Coeff:      0.322D+00 0.120D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.10D-09 MaxDP=8.80D-07 DE= 5.91D-11 OVMax= 1.48D-06

 Error on total polarization charges =  0.01690
 SCF Done:  E(UBHandHLYP) =  -2905.09605284     A.U. after   23 cycles
            NFock= 23  Conv=0.61D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.900673521230D+03 PE=-1.123325278483D+04 EE= 3.247765266365D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Mon Aug  2 23:19:23 2021, MaxMem=  4294967296 cpu:     11001.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.94502760D+02


 **** Warning!!: The largest beta MO coefficient is  0.93164790D+02

 Leave Link  801 at Mon Aug  2 23:19:23 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Mon Aug  2 23:19:28 2021, MaxMem=  4294967296 cpu:        75.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Aug  2 23:19:28 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     278
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Aug  2 23:34:21 2021, MaxMem=  4294967296 cpu:     14254.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 1.44D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.15D+01 4.63D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.21D-01 1.03D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.71D-03 4.10D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.74D-05 5.97D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 4.41D-07 4.14D-05.
    111 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.93D-09 3.22D-06.
     39 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.18D-11 4.10D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.60D-13 2.45D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.26D-14 1.15D-08.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 5.10D-16 1.10D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   877 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.24 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  3 01:00:25 2021, MaxMem=  4294967296 cpu:     82580.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     278
 Leave Link  701 at Tue Aug  3 01:00:45 2021, MaxMem=  4294967296 cpu:       311.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  3 01:00:45 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  3 01:10:57 2021, MaxMem=  4294967296 cpu:      9787.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.88310629D+00-4.84602669D+00-2.60971338D+00
 Polarizability= 2.40882761D+02 4.01728750D+00 2.09372851D+02
                 2.63491725D-01 6.72683451D-01 1.98458468D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000386016    0.000021336   -0.000003909
      2        6          -0.000357145   -0.000118683    0.000206460
      3        6           0.000164466    0.000075737   -0.000019034
      4        1           0.000430805   -0.000087932    0.000006610
      5        1          -0.000026652   -0.000020981    0.000074445
      6        1           0.000752741    0.000029104   -0.000044067
      7        6           0.000265981   -0.000912786   -0.000249415
      8        1           0.000842316    0.000719731   -0.000015352
      9        1          -0.000298502   -0.000316680    0.000156950
     10        1          -0.000069356   -0.000091489   -0.000000165
     11        6          -0.000491320    0.000338175    0.000345900
     12        8           0.001011060    0.000791188    0.000330219
     13        7          -0.000075874   -0.000151592   -0.000263155
     14        1           0.000546496   -0.000167520    0.000460569
     15        1          -0.000490960   -0.000119276    0.000123526
     16       29          -0.000354134   -0.000841056   -0.000444949
     17        1           0.000090048    0.000107786    0.000022029
     18        1           0.000040712    0.000104309    0.000038311
     19        1           0.000014779   -0.000136222   -0.000096350
     20        6          -0.000124445    0.000440860   -0.000161083
     21        6          -0.000057235    0.000191430   -0.000105006
     22        1           0.000008007    0.000038039    0.000055085
     23        6           0.000084853    0.000089412   -0.000089048
     24        1          -0.000183090   -0.000198759    0.000070090
     25        8           0.000056580    0.000187384   -0.000082226
     26        6          -0.000061515    0.000071471   -0.000040854
     27        1          -0.000088507   -0.000158319    0.000004180
     28        7          -0.000129809   -0.000110512   -0.000395085
     29        6           0.000368743   -0.000394876    0.000260406
     30        8          -0.000278585   -0.000253119   -0.000002683
     31        1          -0.000075439    0.000142455    0.000078271
     32        1           0.000017460    0.000085729    0.000024940
     33       17           0.000250335    0.000142179    0.000045166
     34        1          -0.000053506   -0.000063786   -0.000254489
     35        1          -0.000239482    0.000165330   -0.000219410
     36        8          -0.000593108    0.000465042    0.000111123
     37        1          -0.000496697   -0.000306475   -0.000204285
     38        1           0.000295882    0.000327347    0.000071976
     39        1          -0.000040551   -0.000024619   -0.000134473
     40        1          -0.000269333   -0.000059363    0.000338780
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001011060 RMS     0.000298072
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  3 01:10:58 2021, MaxMem=  4294967296 cpu:         7.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001361293 RMS     0.000368024
 Search for a local minimum.
 Step number   3 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .36802D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  2.53D-04 DEPred=-7.28D-04 R=-3.47D-01
 Trust test=-3.47D-01 RLast= 1.17D+00 DXMaxT set to 2.52D-01
 ITU= -1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.64282.
 Iteration  1 RMS(Cart)=  0.20330300 RMS(Int)=  0.00601115
 Iteration  2 RMS(Cart)=  0.01448534 RMS(Int)=  0.00016591
 Iteration  3 RMS(Cart)=  0.00003542 RMS(Int)=  0.00016452
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00016452
 ITry= 1 IFail=0 DXMaxC= 8.87D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92578   0.00116  -0.00007   0.00000  -0.00007   2.92571
    R2        2.85781   0.00073   0.00269   0.00000   0.00273   2.86054
    R3        2.78294   0.00016   0.00193   0.00000   0.00221   2.78516
    R4        2.05063   0.00000  -0.00007   0.00000  -0.00007   2.05056
    R5        2.87950   0.00121   0.00186   0.00000   0.00186   2.88137
    R6        2.88183  -0.00020  -0.00107   0.00000  -0.00107   2.88077
    R7        2.05450   0.00027   0.00022   0.00000   0.00022   2.05472
    R8        2.05296   0.00024   0.00029   0.00000   0.00029   2.05325
    R9        2.04877  -0.00001   0.00000   0.00000   0.00000   2.04877
   R10        2.05280  -0.00003   0.00052   0.00000   0.00052   2.05332
   R11        2.05102  -0.00070  -0.00031   0.00000  -0.00031   2.05071
   R12        2.05357   0.00012   0.00048   0.00000   0.00048   2.05405
   R13        2.04957   0.00007  -0.00005   0.00000  -0.00005   2.04951
   R14        2.29502  -0.00058  -0.00105   0.00000  -0.00126   2.29376
   R15        2.45768  -0.00089   0.00036   0.00000   0.00036   2.45804
   R16        3.81622   0.00033  -0.00750   0.00000  -0.00777   3.80845
   R17        1.90895  -0.00032  -0.00139   0.00000  -0.00139   1.90756
   R18        1.90573   0.00004  -0.00038   0.00000  -0.00038   1.90535
   R19        3.92391  -0.00007  -0.01079   0.00000  -0.01064   3.91327
   R20        3.87103   0.00013  -0.00318   0.00000  -0.00307   3.86796
   R21        3.85265   0.00018  -0.01361   0.00000  -0.01369   3.83895
   R22        4.56357   0.00008   0.02886   0.00000   0.02886   4.59243
   R23        2.05526  -0.00002   0.00010   0.00000   0.00010   2.05536
   R24        2.05342   0.00009  -0.00008   0.00000  -0.00008   2.05334
   R25        2.05316  -0.00009   0.00045   0.00000   0.00045   2.05360
   R26        2.88210   0.00022   0.00068   0.00000   0.00068   2.88279
   R27        2.04944   0.00005  -0.00001   0.00000  -0.00001   2.04943
   R28        2.88125   0.00005  -0.00070   0.00000  -0.00070   2.88056
   R29        2.91560   0.00031   0.00119   0.00000   0.00119   2.91679
   R30        2.04705   0.00005   0.00010   0.00000   0.00010   2.04714
   R31        2.05208   0.00008   0.00012   0.00000   0.00012   2.05220
   R32        2.05074  -0.00002   0.00005   0.00000   0.00005   2.05078
   R33        2.45154  -0.00013  -0.00033   0.00000  -0.00033   2.45121
   R34        1.81676   0.00008   0.00019   0.00000   0.00019   1.81695
   R35        2.78940  -0.00052   0.00065   0.00000   0.00076   2.79016
   R36        2.85418   0.00010  -0.00023   0.00000  -0.00027   2.85391
   R37        2.05424  -0.00025  -0.00097   0.00000  -0.00097   2.05327
   R38        1.90436   0.00011  -0.00050   0.00000  -0.00050   1.90386
   R39        1.90944  -0.00003  -0.00036   0.00000  -0.00036   1.90908
   R40        2.29776  -0.00029   0.00032   0.00000   0.00019   2.29795
   R41        1.80934  -0.00031  -0.00007   0.00000  -0.00007   1.80927
    A1        1.95100   0.00084   0.01217   0.00000   0.01188   1.96288
    A2        1.94179   0.00109   0.00561   0.00000   0.00536   1.94714
    A3        1.88532  -0.00091  -0.00300   0.00000  -0.00284   1.88248
    A4        1.86529  -0.00106   0.00540   0.00000   0.00622   1.87150
    A5        1.89579   0.00029  -0.01122   0.00000  -0.01138   1.88440
    A6        1.92450  -0.00025  -0.00995   0.00000  -0.01011   1.91439
    A7        1.95737  -0.00015   0.00542   0.00000   0.00542   1.96279
    A8        1.98145   0.00056  -0.00257   0.00000  -0.00256   1.97889
    A9        1.81294  -0.00022  -0.00247   0.00000  -0.00247   1.81047
   A10        1.93298   0.00010   0.00340   0.00000   0.00340   1.93639
   A11        1.87301  -0.00011  -0.00354   0.00000  -0.00355   1.86946
   A12        1.89823  -0.00025  -0.00104   0.00000  -0.00104   1.89719
   A13        1.95280   0.00028   0.00060   0.00000   0.00060   1.95340
   A14        1.90829  -0.00025  -0.00108   0.00000  -0.00108   1.90721
   A15        1.95191   0.00100   0.00529   0.00000   0.00529   1.95719
   A16        1.87482  -0.00017  -0.00049   0.00000  -0.00049   1.87433
   A17        1.90671  -0.00061  -0.00015   0.00000  -0.00015   1.90657
   A18        1.86569  -0.00033  -0.00466   0.00000  -0.00466   1.86102
   A19        1.97786  -0.00136  -0.00456   0.00000  -0.00455   1.97331
   A20        1.94625   0.00085  -0.00035   0.00000  -0.00034   1.94591
   A21        1.90359   0.00025   0.00321   0.00000   0.00321   1.90680
   A22        1.89167   0.00013  -0.00292   0.00000  -0.00291   1.88876
   A23        1.86649   0.00045   0.00371   0.00000   0.00371   1.87020
   A24        1.87352  -0.00029   0.00133   0.00000   0.00133   1.87485
   A25        2.11622   0.00065   0.00632   0.00000   0.00692   2.12313
   A26        2.09419   0.00002  -0.00363   0.00000  -0.00391   2.09028
   A27        2.07248  -0.00066  -0.00251   0.00000  -0.00279   2.06969
   A28        2.03499  -0.00009  -0.00186   0.00000  -0.00139   2.03360
   A29        1.92394  -0.00069  -0.00425   0.00000  -0.00446   1.91948
   A30        1.91353   0.00013   0.00506   0.00000   0.00456   1.91809
   A31        1.94907   0.00075   0.01004   0.00000   0.01128   1.96035
   A32        1.84610   0.00028   0.00470   0.00000   0.00488   1.85098
   A33        1.80259  -0.00026   0.00932   0.00000   0.00897   1.81156
   A34        2.02146  -0.00031  -0.02467   0.00000  -0.02508   1.99638
   A35        1.39306  -0.00029   0.00735   0.00000   0.00805   1.40111
   A36        2.81609   0.00089   0.03658   0.00000   0.03666   2.85275
   A37        1.58212   0.00056   0.01043   0.00000   0.01007   1.59218
   A38        1.75177  -0.00070  -0.02073   0.00000  -0.02086   1.73091
   A39        1.78279   0.00022  -0.00217   0.00000  -0.00220   1.78059
   A40        2.71189   0.00024   0.02921   0.00000   0.02927   2.74116
   A41        1.75709  -0.00022  -0.02598   0.00000  -0.02596   1.73113
   A42        1.39611  -0.00009   0.00665   0.00000   0.00698   1.40310
   A43        1.70153  -0.00014  -0.01490   0.00000  -0.01489   1.68664
   A44        1.80404  -0.00003  -0.00261   0.00000  -0.00268   1.80135
   A45        1.88543   0.00003  -0.00132   0.00000  -0.00132   1.88411
   A46        1.96679   0.00019   0.00090   0.00000   0.00090   1.96769
   A47        1.86930   0.00008   0.00364   0.00000   0.00364   1.87294
   A48        1.94462  -0.00021  -0.00285   0.00000  -0.00285   1.94177
   A49        1.87788   0.00009  -0.00002   0.00000  -0.00002   1.87786
   A50        1.91617  -0.00017  -0.00017   0.00000  -0.00017   1.91599
   A51        1.88849  -0.00003   0.00179   0.00000   0.00179   1.89028
   A52        1.86709   0.00013   0.00075   0.00000   0.00075   1.86783
   A53        1.81176  -0.00014  -0.00147   0.00000  -0.00147   1.81029
   A54        1.95175  -0.00032  -0.00120   0.00000  -0.00120   1.95056
   A55        1.96582   0.00018  -0.00316   0.00000  -0.00316   1.96266
   A56        1.96886   0.00018   0.00348   0.00000   0.00348   1.97234
   A57        1.95463  -0.00011  -0.00044   0.00000  -0.00044   1.95419
   A58        1.93879   0.00043   0.00243   0.00000   0.00243   1.94122
   A59        1.90789  -0.00016  -0.00154   0.00000  -0.00154   1.90635
   A60        1.89204  -0.00012  -0.00010   0.00000  -0.00010   1.89194
   A61        1.88575   0.00005  -0.00059   0.00000  -0.00059   1.88516
   A62        1.88261  -0.00009   0.00020   0.00000   0.00020   1.88281
   A63        1.93048   0.00003   0.00012   0.00000   0.00012   1.93059
   A64        1.97075  -0.00057  -0.00725   0.00000  -0.00743   1.96331
   A65        2.01573   0.00019  -0.00506   0.00000  -0.00518   2.01055
   A66        1.89110   0.00037   0.00288   0.00000   0.00295   1.89405
   A67        1.86876   0.00022   0.00333   0.00000   0.00370   1.87246
   A68        1.87747  -0.00001   0.00383   0.00000   0.00381   1.88128
   A69        1.83064  -0.00018   0.00356   0.00000   0.00348   1.83412
   A70        1.96900  -0.00002   0.00411   0.00000   0.00478   1.97377
   A71        1.99763   0.00006  -0.00183   0.00000  -0.00202   1.99560
   A72        1.80561   0.00006  -0.00311   0.00000  -0.00332   1.80228
   A73        1.90740   0.00011   0.00061   0.00000   0.00035   1.90775
   A74        1.92799  -0.00028  -0.00197   0.00000  -0.00211   1.92588
   A75        1.84965   0.00006   0.00176   0.00000   0.00187   1.85152
   A76        2.01353   0.00020  -0.00063   0.00000  -0.00076   2.01277
   A77        2.13378  -0.00002  -0.00120   0.00000  -0.00133   2.13245
   A78        2.13517  -0.00017   0.00202   0.00000   0.00229   2.13747
   A79        2.01266   0.00008   0.00304   0.00000   0.00337   2.01603
   A80        1.98290  -0.00085  -0.00236   0.00000  -0.00236   1.98054
    D1       -1.21317  -0.00054  -0.00236   0.00000  -0.00211  -1.21528
    D2        0.99423  -0.00007   0.00476   0.00000   0.00501   0.99924
    D3        3.05302  -0.00022   0.00069   0.00000   0.00094   3.05396
    D4        2.98615  -0.00050  -0.02172   0.00000  -0.02196   2.96419
    D5       -1.08963  -0.00002  -0.01459   0.00000  -0.01483  -1.10447
    D6        0.96916  -0.00018  -0.01867   0.00000  -0.01891   0.95025
    D7        0.87157  -0.00027  -0.01089   0.00000  -0.01089   0.86067
    D8        3.07897   0.00021  -0.00377   0.00000  -0.00377   3.07520
    D9       -1.14543   0.00005  -0.00784   0.00000  -0.00784  -1.15327
   D10       -1.79034  -0.00102  -0.08457   0.00000  -0.08450  -1.87483
   D11        1.32436  -0.00072  -0.07167   0.00000  -0.07166   1.25269
   D12        0.33812   0.00013  -0.06618   0.00000  -0.06622   0.27190
   D13       -2.83038   0.00043  -0.05327   0.00000  -0.05338  -2.88376
   D14        2.41429  -0.00059  -0.08088   0.00000  -0.08077   2.33352
   D15       -0.75420  -0.00030  -0.06798   0.00000  -0.06794  -0.82214
   D16       -2.50760   0.00070   0.14666   0.00000   0.14676  -2.36083
   D17       -0.48217   0.00072   0.15285   0.00000   0.15276  -0.32941
   D18        1.78241   0.00101   0.13188   0.00000   0.13184   1.91425
   D19        1.64135  -0.00029   0.12437   0.00000   0.12458   1.76592
   D20       -2.61641  -0.00028   0.13056   0.00000   0.13057  -2.48584
   D21       -0.35184   0.00001   0.10959   0.00000   0.10965  -0.24218
   D22       -0.41610   0.00011   0.13994   0.00000   0.13999  -0.27611
   D23        1.60933   0.00012   0.14613   0.00000   0.14599   1.75531
   D24       -2.40929   0.00041   0.12517   0.00000   0.12507  -2.28422
   D25       -0.84331   0.00018   0.01223   0.00000   0.01222  -0.83109
   D26       -2.91805   0.00037   0.01317   0.00000   0.01316  -2.90488
   D27        1.30229   0.00033   0.01641   0.00000   0.01641   1.31870
   D28       -3.07668  -0.00053   0.00851   0.00000   0.00852  -3.06816
   D29        1.13177  -0.00034   0.00946   0.00000   0.00946   1.14123
   D30       -0.93107  -0.00039   0.01270   0.00000   0.01270  -0.91837
   D31        1.13691  -0.00022   0.01000   0.00000   0.01000   1.14691
   D32       -0.93783  -0.00003   0.01094   0.00000   0.01094  -0.92689
   D33       -3.00068  -0.00008   0.01419   0.00000   0.01418  -2.98649
   D34        1.03248  -0.00025  -0.03274   0.00000  -0.03274   0.99974
   D35       -1.10771  -0.00006  -0.02529   0.00000  -0.02529  -1.13299
   D36        3.10940  -0.00038  -0.02877   0.00000  -0.02877   3.08063
   D37       -3.03051   0.00009  -0.02460   0.00000  -0.02460  -3.05511
   D38        1.11248   0.00028  -0.01715   0.00000  -0.01715   1.09534
   D39       -0.95359  -0.00004  -0.02063   0.00000  -0.02063  -0.97422
   D40       -0.97627  -0.00014  -0.02756   0.00000  -0.02756  -1.00383
   D41       -3.11646   0.00005  -0.02011   0.00000  -0.02011  -3.13657
   D42        1.10065  -0.00027  -0.02359   0.00000  -0.02359   1.07706
   D43       -0.14334  -0.00033  -0.01533   0.00000  -0.01547  -0.15881
   D44        3.02482  -0.00063  -0.02807   0.00000  -0.02814   2.99669
   D45        0.08885  -0.00036  -0.02298   0.00000  -0.02296   0.06589
   D46       -3.07897  -0.00006  -0.01036   0.00000  -0.01037  -3.08934
   D47       -0.06231   0.00017   0.06310   0.00000   0.06318   0.00087
   D48        1.64520   0.00022   0.09256   0.00000   0.09244   1.73764
   D49        2.68084   0.00030   0.08759   0.00000   0.08759   2.76843
   D50       -1.79222   0.00034   0.08553   0.00000   0.08546  -1.70676
   D51        0.24451   0.00008  -0.09607   0.00000  -0.09601   0.14851
   D52       -2.56707  -0.00080  -0.13463   0.00000  -0.13469  -2.70175
   D53       -0.95332  -0.00044  -0.11239   0.00000  -0.11236  -1.06568
   D54        1.96813  -0.00065  -0.11233   0.00000  -0.11226   1.85588
   D55       -1.82260   0.00069  -0.10160   0.00000  -0.10160  -1.92419
   D56        1.64901  -0.00020  -0.14016   0.00000  -0.14028   1.50873
   D57       -3.02043   0.00016  -0.11792   0.00000  -0.11795  -3.13838
   D58       -0.09898  -0.00004  -0.11786   0.00000  -0.11785  -0.21683
   D59        2.45138   0.00067  -0.10110   0.00000  -0.10097   2.35041
   D60       -0.36020  -0.00021  -0.13966   0.00000  -0.13965  -0.49985
   D61        1.25355   0.00015  -0.11742   0.00000  -0.11732   1.13623
   D62       -2.10818  -0.00006  -0.11736   0.00000  -0.11722  -2.22540
   D63        0.81319   0.00020   0.06321   0.00000   0.06320   0.87639
   D64       -1.38243   0.00002   0.06035   0.00000   0.06030  -1.32213
   D65        2.89683  -0.00011   0.06101   0.00000   0.06104   2.95788
   D66        2.45622   0.00035   0.10157   0.00000   0.10160   2.55782
   D67        0.26060   0.00017   0.09871   0.00000   0.09870   0.35930
   D68       -1.74332   0.00003   0.09937   0.00000   0.09945  -1.64388
   D69       -0.24901   0.00010   0.07083   0.00000   0.07078  -0.17823
   D70       -2.44463  -0.00008   0.06798   0.00000   0.06788  -2.37674
   D71        1.83464  -0.00021   0.06863   0.00000   0.06862   1.90326
   D72       -2.03498   0.00012   0.07070   0.00000   0.07066  -1.96432
   D73        2.05259  -0.00006   0.06785   0.00000   0.06776   2.12035
   D74        0.04867  -0.00019   0.06850   0.00000   0.06851   0.11717
   D75       -2.67524  -0.00076  -0.08398   0.00000  -0.08409  -2.75933
   D76       -1.51564  -0.00039  -0.06580   0.00000  -0.06570  -1.58134
   D77        0.18327  -0.00001  -0.05141   0.00000  -0.05140   0.13187
   D78        1.84834  -0.00017  -0.06501   0.00000  -0.06491   1.78342
   D79       -1.07910  -0.00001  -0.00937   0.00000  -0.00937  -1.08848
   D80       -3.13105   0.00003  -0.01071   0.00000  -0.01071   3.14143
   D81        0.91335  -0.00009  -0.01181   0.00000  -0.01181   0.90155
   D82        3.08139  -0.00003  -0.00623   0.00000  -0.00623   3.07516
   D83        1.02944   0.00001  -0.00756   0.00000  -0.00756   1.02188
   D84       -1.20934  -0.00011  -0.00866   0.00000  -0.00866  -1.21801
   D85        1.00284   0.00010  -0.00431   0.00000  -0.00431   0.99854
   D86       -1.04910   0.00014  -0.00564   0.00000  -0.00564  -1.05474
   D87        2.99529   0.00001  -0.00674   0.00000  -0.00674   2.98856
   D88       -3.09470   0.00009   0.00183   0.00000   0.00183  -3.09287
   D89        1.07005   0.00002   0.00055   0.00000   0.00055   1.07060
   D90       -1.00543  -0.00003  -0.00021   0.00000  -0.00021  -1.00564
   D91       -1.02995  -0.00004   0.00379   0.00000   0.00379  -1.02616
   D92        3.13479  -0.00011   0.00251   0.00000   0.00251   3.13730
   D93        1.05931  -0.00016   0.00175   0.00000   0.00175   1.06106
   D94        1.20722   0.00009   0.00134   0.00000   0.00135   1.20857
   D95       -0.91122   0.00002   0.00006   0.00000   0.00006  -0.91116
   D96       -2.98670  -0.00003  -0.00069   0.00000  -0.00069  -2.98739
   D97        0.75147  -0.00005   0.01486   0.00000   0.01476   0.76622
   D98        2.91024  -0.00007   0.00923   0.00000   0.00933   2.91957
   D99       -1.32633   0.00007   0.01263   0.00000   0.01262  -1.31371
   D100      -1.28718  -0.00002   0.01513   0.00000   0.01503  -1.27215
   D101       0.87159  -0.00005   0.00950   0.00000   0.00961   0.88120
   D102       2.91821   0.00010   0.01290   0.00000   0.01290   2.93111
   D103       2.76620   0.00011   0.01653   0.00000   0.01643   2.78263
   D104      -1.35821   0.00009   0.01090   0.00000   0.01101  -1.34721
   D105       0.68841   0.00023   0.01430   0.00000   0.01429   0.70270
   D106       3.09340   0.00029   0.01215   0.00000   0.01214   3.10554
   D107      -0.00892  -0.00005   0.00593   0.00000   0.00594  -0.00299
   D108       2.50453  -0.00012  -0.08587   0.00000  -0.08588   2.41865
   D109      -1.53525   0.00003  -0.08458   0.00000  -0.08455  -1.61980
   D110       0.49322   0.00000  -0.08323   0.00000  -0.08329   0.40993
   D111       0.26673  -0.00012  -0.07667   0.00000  -0.07666   0.19006
   D112       2.51014   0.00003  -0.07539   0.00000  -0.07533   2.43480
   D113      -1.74458   0.00000  -0.07403   0.00000  -0.07408  -1.81866
   D114      -1.69298  -0.00001  -0.08415   0.00000  -0.08419  -1.77717
   D115       0.55043   0.00014  -0.08286   0.00000  -0.08286   0.46757
   D116       2.57889   0.00010  -0.08150   0.00000  -0.08160   2.49729
   D117       0.83948   0.00023   0.04263   0.00000   0.04263   0.88212
   D118      -2.34141   0.00057   0.04879   0.00000   0.04876  -2.29265
   D119       3.05090  -0.00021   0.03204   0.00000   0.03199   3.08289
   D120      -0.13000   0.00014   0.03820   0.00000   0.03812  -0.09188
   D121      -1.24076  -0.00021   0.03948   0.00000   0.03951  -1.20126
   D122       1.86153   0.00013   0.04565   0.00000   0.04564   1.90717
   D123       3.02202   0.00028   0.02732   0.00000   0.02730   3.04933
   D124      -0.07757  -0.00009   0.02072   0.00000   0.02074  -0.05684
         Item               Value     Threshold  Converged?
 Maximum Force            0.001361     0.000450     NO 
 RMS     Force            0.000368     0.000300     NO 
 Maximum Displacement     0.886704     0.001800     NO 
 RMS     Displacement     0.202197     0.001200     NO 
 Predicted change in Energy=-9.337536D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  3 01:10:59 2021, MaxMem=  4294967296 cpu:        13.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.006945    0.239707   -0.673726
      2          6           0        3.599907   -1.181924   -0.829742
      3          6           0        5.036881   -1.272007   -0.327881
      4          1           0        5.650586   -0.459394   -0.706799
      5          1           0        5.478914   -2.199942   -0.672780
      6          1           0        5.091525   -1.285999    0.757225
      7          6           0        2.734925   -2.270214   -0.204173
      8          1           0        1.725435   -2.291889   -0.601786
      9          1           0        2.672684   -2.158142    0.875197
     10          1           0        3.178695   -3.239242   -0.404953
     11          6           0        2.767537    0.610886    0.774133
     12          8           0        1.648177    0.669235    1.239916
     13          7           0        1.717893    0.369067   -1.376448
     14          1           0        1.692329    1.235744   -1.893343
     15          1           0        1.624416   -0.366151   -2.060055
     16         29           0        0.121052    0.527507   -0.067535
     17          1           0       -3.842227   -0.568975   -1.931535
     18          1           0       -3.593878    1.614530   -0.701825
     19          1           0       -4.435278    0.906135    0.669209
     20          6           0       -4.308981    0.850737   -0.408725
     21          6           0       -3.888517   -0.549262   -0.845048
     22          1           0       -5.052194   -1.617542    0.650666
     23          6           0       -4.906460   -1.602335   -0.422681
     24          1           0       -4.600868   -2.594553   -0.741214
     25          8           0       -2.984762   -1.159787    1.887060
     26          6           0       -2.448085   -0.894287   -0.410890
     27          1           0       -5.259496    1.106956   -0.863739
     28          7           0       -1.431561   -0.173107   -1.202468
     29          6           0       -2.139500   -0.647909    1.046795
     30          8           0       -1.149437   -0.043257    1.411323
     31          1           0       -2.707287   -0.990448    2.791929
     32          1           0       -5.861942   -1.382624   -0.887977
     33         17           0       -0.373574    2.890820   -0.343223
     34          1           0        3.626822   -1.333670   -1.906075
     35          1           0        3.720711    0.945112   -1.086521
     36          8           0        3.779296    0.860773    1.552476
     37          1           0        4.622944    0.838656    1.100336
     38          1           0       -2.289073   -1.959075   -0.557595
     39          1           0       -1.150437   -0.744409   -1.983238
     40          1           0       -1.826770    0.667845   -1.598946
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548218   0.000000
     3  C    2.554512   1.524754   0.000000
     4  H    2.734716   2.177716   1.086532   0.000000
     5  H    3.473113   2.142817   1.084163   1.749324   0.000000
     6  H    2.953113   2.180418   1.086571   1.771777   1.740769
     7  C    2.567913   1.524437   2.512116   3.468830   2.784601
     8  H    2.838383   2.190350   3.475753   4.333114   3.755276
     9  H    2.874121   2.172456   2.796795   3.775759   3.205138
    10  H    3.493540   2.142528   2.707178   3.732146   2.538283
    11  C    1.513732   2.545471   3.147959   3.413302   4.164837
    12  O    2.385953   3.394042   4.208293   4.591599   5.154136
    13  N    1.473841   2.499287   3.848155   4.074414   4.608712
    14  H    2.051285   3.258100   4.463801   4.466451   5.256609
    15  H    2.049477   2.466114   3.932673   4.248534   4.488259
    16  Cu   2.962883   3.950385   5.241318   5.653174   6.042514
    17  H    7.010507   7.548179   9.050112   9.572120   9.546108
    18  H    6.742536   7.719266   9.108345   9.474244   9.842082
    19  H    7.591725   8.436293   9.770379  10.270479  10.475679
    20  C    7.346180   8.176764   9.584243  10.049789  10.255693
    21  C    6.942566   7.515118   8.969535   9.540529   9.513316
    22  H    8.375745   8.788642  10.142307  10.850508  10.629907
    23  C    8.128845   8.526472   9.949279  10.622536  10.405560
    24  H    8.118892   8.322024   9.736847  10.471505  10.087735
    25  O    6.664591   7.123158   8.322579   9.043666   8.903287
    26  C    5.577847   6.069298   7.494950   8.115736   8.038073
    27  H    8.313981   9.150364  10.581210  11.023066  11.237682
    28  N    4.488911   5.145124   6.619156   7.105241   7.221031
    29  C    5.498541   6.061960   7.333463   7.987244   7.962786
    30  O    4.658649   5.373566   6.542568   7.134419   7.275288
    31  H    6.795329   7.275566   8.353720   9.076187   8.971118
    32  H    9.018593   9.464156  10.913766  11.550908  11.372305
    33  Cl   4.308775   5.710735   6.826595   6.902654   7.763767
    34  H    2.092473   1.087310   2.117254   2.509630   2.387820
    35  H    1.085108   2.145882   2.687649   2.416867   3.626820
    36  O    2.436847   3.143207   3.109021   3.216969   4.148305
    37  H    2.473355   2.975659   2.581869   2.450861   3.620732
    38  H    5.735498   5.946269   7.361688   8.081429   7.772574
    39  H    4.468460   4.907926   6.426622   6.925637   6.912609
    40  H    4.940054   5.784647   7.244884   7.614293   7.902848
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.728833   0.000000
     8  H    3.766867   1.085189   0.000000
     9  H    2.573974   1.086957   1.759729   0.000000
    10  H    2.970646   1.084555   1.745906   1.750317   0.000000
    11  C    2.999897   3.042841   3.377163   2.772494   4.047565
    12  O    3.989057   3.450620   3.487992   3.029305   4.508245
    13  N    4.321250   3.061763   2.771434   3.516862   4.012187
    14  H    4.993920   4.028901   3.756782   4.488248   4.944703
    15  H    4.561144   2.881490   2.417689   3.595247   3.661939
    16  Cu   5.354871   3.831220   3.287623   3.822601   4.863274
    17  H    9.357108   7.009773   5.977920   7.269612   7.665124
    18  H    9.272439   7.442624   6.600395   7.482636   8.337565
    19  H    9.776154   7.890742   7.056711   7.743084   8.735592
    20  C    9.710540   7.707061   6.806434   7.710087   8.531895
    21  C    9.151570   6.873310   5.883229   6.971162   7.574640
    22  H   10.149695   7.861040   6.925289   7.747025   8.455281
    23  C   10.072336   7.673628   6.670052   7.709528   8.249213
    24  H    9.894449   7.362572   6.335074   7.463766   7.813469
    25  O    8.155911   6.190406   5.446280   5.833290   6.896787
    26  C    7.639610   5.366516   4.405451   5.428961   6.095859
    27  H   10.746972   8.703510   7.772389   8.752385   9.502789
    28  N    6.901419   4.770121   3.849244   5.010177   5.593896
    29  C    7.264897   5.287420   4.512007   5.046519   6.091451
    30  O    6.397020   4.759983   4.168194   4.400997   5.678548
    31  H    8.065286   6.342878   5.732371   5.829361   7.065544
    32  H   11.076753   8.669574   7.647022   8.749288   9.241940
    33  Cl   6.965925   6.026473   5.597604   6.021316   7.085202
    34  H    3.039868   2.137538   2.496924   3.053786   2.466859
    35  H    3.202560   3.476872   3.833311   3.817969   4.274008
    36  O    2.638750   3.738931   4.335720   3.285900   4.582835
    37  H    2.202601   3.864121   4.592721   3.582596   4.580502
    38  H    7.526953   5.046016   4.028523   5.168322   5.617706
    39  H    6.838534   4.537531   3.545947   4.978508   5.239901
    40  H    7.565174   5.602379   4.729959   5.861115   6.461086
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.213806   0.000000
    13  N    2.405249   2.634449   0.000000
    14  H    2.943118   3.184367   1.009437   0.000000
    15  H    3.208418   3.458670   1.008268   1.611978   0.000000
    16  Cu   2.778351   2.015347   2.070811   2.510793   2.651201
    17  H    7.238900   6.460324   5.665949   5.821492   5.471914
    18  H    6.607068   5.669487   5.497382   5.432051   5.744431
    19  H    7.209627   6.114757   6.506510   6.650029   6.766646
    20  C    7.178703   6.183744   6.123047   6.194194   6.277970
    21  C    6.947715   6.040430   5.705923   5.952395   5.648204
    22  H    8.131993   7.104332   7.340973   7.752535   7.313762
    23  C    8.075948   7.133549   6.976974   7.332227   6.845546
    24  H    8.177072   7.323097   7.008089   7.456735   6.742350
    25  O    6.120689   5.022772   5.924766   6.473422   6.119976
    26  C    5.556305   4.684989   4.459119   4.886484   4.425375
    27  H    8.207434   7.234149   7.035007   7.028837   7.140691
    28  N    4.706805   4.019896   3.200513   3.495834   3.179893
    29  C    5.073255   4.014805   4.667529   5.184156   4.888657
    30  O    4.022014   2.892001   4.020356   4.542278   4.455221
    31  H    6.050576   4.912571   6.229436   6.801788   6.534153
    32  H    9.011359   8.070931   7.794930   8.058139   7.645426
    33  Cl   4.038955   3.395474   3.435262   3.067589   4.188955
    34  H    3.420991   4.221839   2.612246   3.216258   2.229222
    35  H    2.117140   3.127909   2.104083   2.202218   2.657374
    36  O    1.300738   2.162418   3.615211   4.045949   4.381692
    37  H    1.897583   2.982855   3.846334   4.208122   4.520044
    38  H    5.826448   5.063694   4.706012   5.276614   4.484439
    39  H    4.978999   4.496593   3.136135   3.465603   2.801569
    40  H    5.171306   4.487137   3.564185   3.576763   3.632142
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.514903   0.000000
    18  H    3.922327   2.518245   0.000000
    19  H    4.631015   3.048200   1.757701   0.000000
    20  C    4.454894   2.133633   1.086582   1.086720   0.000000
    21  C    4.223814   1.087651   2.188452   2.170277   1.525505
    22  H    5.646195   3.038301   3.795024   2.598051   2.786947
    23  C    5.471585   2.115908   3.485544   2.776087   2.524825
    24  H    5.700670   2.468879   4.328044   3.777767   3.473582
    25  O    4.038996   3.958026   3.843200   2.802711   3.326618
    26  C    2.956325   2.088497   2.773383   2.890860   2.551088
    27  H    5.469918   2.440816   1.748752   1.752026   1.084512
    28  N    2.046837   2.549423   2.849896   3.700035   3.155603
    29  C    2.780905   3.431611   3.208040   2.797896   3.011831
    30  O    2.031486   4.324603   3.631659   3.499833   3.754266
    31  H    4.298864   4.876150   4.447277   3.330003   4.024869
    32  H    6.333873   2.414598   3.763204   3.114260   2.762114
    33  Cl   2.430207   5.150191   3.482509   4.632649   4.433245
    34  H    4.374315   7.508136   7.891807   8.754786   8.366042
    35  H    3.764342   7.759159   7.355225   8.342918   8.058801
    36  O    4.014754   8.501183   7.746852   8.262049   8.322658
    37  H    4.661305   9.101251   8.447835   9.068727   9.058514
    38  H    3.497421   2.496472   3.807095   3.784266   3.463702
    39  H    2.627617   2.697996   3.630016   4.533205   3.872981
    40  H    2.481718   2.387971   2.196295   3.464913   2.758885
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.175437   0.000000
    23  C    1.524324   1.083302   0.000000
    24  H    2.168280   1.759425   1.085977   0.000000
    25  O    2.941756   2.452037   3.037050   3.402672   0.000000
    26  C    1.543497   2.903684   2.558336   2.763059   2.374676
    27  H    2.150114   3.123985   2.767567   3.761645   4.228408
    28  N    2.511151   4.316188   3.837406   4.015055   3.595992
    29  C    2.578345   3.095301   3.275112   3.611749   1.297125
    30  O    3.584664   4.276504   4.462008   4.801553   2.200315
    31  H    3.849358   3.236795   3.942649   4.317627   0.961486
    32  H    2.142601   1.754508   1.085227   1.755168   4.003580
    33  Cl   4.943766   6.572871   6.382932   6.936695   5.310356
    34  H    7.630295   9.052228   8.665423   8.404857   7.624380
    35  H    7.758339   9.303165   9.019882   9.049705   7.631262
    36  O    8.156696   9.216861   9.241780   9.350264   7.067326
    37  H    8.840577   9.992167   9.954273  10.012838   7.905055
    38  H    2.151377   3.035025   2.645029   2.404567   2.664429
    39  H    2.971639   4.787851   4.156812   4.107448   4.303080
    40  H    2.510082   4.548308   4.002725   4.367444   4.102856
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.480529   0.000000
    28  N    1.476489   4.050480   0.000000
    29  C    1.510222   4.057594   2.405369   0.000000
    30  O    2.393992   4.836475   2.632178   1.216022   0.000000
    31  H    3.214729   4.927148   4.272088   1.866871   2.286950
    32  H    3.481451   2.561550   4.603272   4.259075   5.411875
    33  Cl   4.316853   5.227365   3.353400   4.192046   3.505596
    34  H    6.271613   9.274146   5.237290   6.514613   5.956757
    35  H    6.472551   8.984429   5.273497   6.436678   5.561874
    36  O    6.761310   9.359405   5.984284   6.128946   5.012944
    37  H    7.435478  10.079295   6.556187   6.924116   5.847637
    38  H    1.086545   4.279916   2.083476   2.077401   2.974184
    39  H    2.044170   4.643835   1.007481   3.188833   3.466217
    40  H    2.058584   3.537931   1.010241   2.971356   3.166413
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.862855   0.000000
    33  Cl   5.508143   6.977196   0.000000
    34  H    7.893667   9.543352   6.024284   0.000000
    35  H    7.752930   9.863317   4.593631   2.423496   0.000000
    36  O    6.858500  10.195200   4.996108   4.098829   2.640993
    37  H    7.742053  10.900472   5.591102   3.840542   2.368058
    38  H    3.511759   3.634121   5.218868   6.099783   6.695639
    39  H    5.028572   4.879056   4.063011   4.814082   5.233228
    40  H    4.775462   4.581758   2.937727   5.817393   5.577993
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.957424   0.000000
    38  H    7.016341   7.638849   0.000000
    39  H    6.275360   6.733977   2.191886   0.000000
    40  H    6.434024   6.993862   2.863363   1.612318   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.50D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.977350    0.151306   -0.674077
      2          6           0        3.556945   -1.273447   -0.850506
      3          6           0        4.996007   -1.381952   -0.358366
      4          1           0        5.614544   -0.570226   -0.731280
      5          1           0        5.427880   -2.309503   -0.716897
      6          1           0        5.056913   -1.409353    0.726151
      7          6           0        2.686188   -2.361584   -0.232730
      8          1           0        1.674225   -2.369771   -0.624518
      9          1           0        2.631283   -2.261853    0.848248
     10          1           0        3.120289   -3.331957   -0.447653
     11          6           0        2.749719    0.507257    0.779494
     12          8           0        1.633673    0.569743    1.252634
     13          7           0        1.685363    0.300198   -1.367479
     14          1           0        1.664326    1.173164   -1.873888
     15          1           0        1.581446   -0.425981   -2.059194
     16         29           0        0.097699    0.456849   -0.047237
     17          1           0       -3.885908   -0.582958   -1.900348
     18          1           0       -3.611265    1.583498   -0.646315
     19          1           0       -4.450735    0.866122    0.721228
     20          6           0       -4.331274    0.822488   -0.358024
     21          6           0       -3.925629   -0.575800   -0.813447
     22          1           0       -5.089766   -1.651715    0.676424
     23          6           0       -4.950226   -1.624976   -0.397520
     24          1           0       -4.655192   -2.615935   -0.729634
     25          8           0       -3.011174   -1.226660    1.905760
     26          6           0       -2.485734   -0.938442   -0.392050
     27          1           0       -5.282177    1.092338   -0.804264
     28          7           0       -1.467627   -0.216709   -1.181087
     29          6           0       -2.166434   -0.712143    1.066582
     30          8           0       -1.169000   -0.120479    1.432325
     31          1           0       -2.726909   -1.070532    2.810897
     32          1           0       -5.906475   -1.391464   -0.854444
     33         17           0       -0.377882    2.827477   -0.291883
     34          1           0        3.576198   -1.412577   -1.928707
     35          1           0        3.694808    0.855373   -1.082736
     36          8           0        3.768186    0.739073    1.554675
     37          1           0        4.608933    0.715040    1.097259
     38          1           0       -2.336894   -2.002742   -0.552334
     39          1           0       -1.196105   -0.781076   -1.970253
     40          1           0       -1.857804    0.632303   -1.565180
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5920381      0.1863734      0.1695180
 Leave Link  202 at Tue Aug  3 01:10:59 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2172.6957499575 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2756
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.69D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     171
 GePol: Fraction of low-weight points (<1% of avg)   =       6.20%
 GePol: Cavity surface area                          =    367.197 Ang**2
 GePol: Cavity volume                                =    400.112 Ang**3
 Leave Link  301 at Tue Aug  3 01:10:59 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.22D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   591   591   592   592   592 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Aug  3 01:11:03 2021, MaxMem=  4294967296 cpu:        59.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  3 01:11:03 2021, MaxMem=  4294967296 cpu:         5.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31621.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999982    0.004235   -0.002321    0.003425 Ang=   0.68 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999946   -0.004098    0.004252   -0.008504 Ang=  -1.19 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.57D-01
 Max alpha theta=  7.604 degrees.
 Max  beta theta=  7.619 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Leave Link  401 at Tue Aug  3 01:11:06 2021, MaxMem=  4294967296 cpu:        41.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22786608.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.99D-15 for   1203.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.84D-15 for   2088   1207.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for    823.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.26D-10 for   2326   2303.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.11D-14 for    467.
 Iteration    2 A*A^-1 deviation from orthogonality  is 9.30D-15 for   1988    673.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for     95.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.63D-16 for   2588   1515.
 E= -2905.09593406868    
 DIIS: error= 5.34D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09593406868     IErMin= 1 ErrMin= 5.34D-04
 ErrMax= 5.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-03 BMatP= 1.42D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.34D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   323.916 Goal=   None    Shift=    0.000
 Gap=   324.638 Goal=   None    Shift=    0.000
 RMSDP=1.05D-03 MaxDP=2.63D-01              OVMax= 6.80D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.60D-04    CP:  1.02D+00
 E= -2905.09639986156     Delta-E=       -0.000465792876 Rises=F Damp=F
 DIIS: error= 8.44D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09639986156     IErMin= 2 ErrMin= 8.44D-05
 ErrMax= 8.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-05 BMatP= 1.42D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.655D-02 0.993D+00
 Coeff:      0.655D-02 0.993D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.06D-05 MaxDP=9.87D-03 DE=-4.66D-04 OVMax= 8.03D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.28D-05    CP:  1.02D+00  1.03D+00
 E= -2905.09640356349     Delta-E=       -0.000003701934 Rises=F Damp=F
 DIIS: error= 1.04D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09640356349     IErMin= 2 ErrMin= 8.44D-05
 ErrMax= 1.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-05 BMatP= 4.80D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
 Coeff-Com: -0.286D-01 0.526D+00 0.503D+00
 Coeff-En:   0.000D+00 0.382D+00 0.618D+00
 Coeff:     -0.286D-01 0.526D+00 0.503D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.57D-05 MaxDP=1.18D-02 DE=-3.70D-06 OVMax= 3.67D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.56D-05    CP:  1.02D+00  1.04D+00  6.21D-01
 E= -2905.09641227722     Delta-E=       -0.000008713732 Rises=F Damp=F
 DIIS: error= 1.68D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09641227722     IErMin= 4 ErrMin= 1.68D-05
 ErrMax= 1.68D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-06 BMatP= 4.80D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-01 0.171D+00 0.205D+00 0.636D+00
 Coeff:     -0.117D-01 0.171D+00 0.205D+00 0.636D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.66D-06 MaxDP=6.33D-04 DE=-8.71D-06 OVMax= 8.32D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.88D-06    CP:  1.02D+00  1.04D+00  6.20D-01  1.04D+00
 E= -2905.09641240141     Delta-E=       -0.000000124185 Rises=F Damp=F
 DIIS: error= 1.07D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09641240141     IErMin= 5 ErrMin= 1.07D-05
 ErrMax= 1.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-07 BMatP= 1.31D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.569D-04-0.254D-01 0.119D-02 0.369D+00 0.655D+00
 Coeff:      0.569D-04-0.254D-01 0.119D-02 0.369D+00 0.655D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.53D-06 MaxDP=1.66D-04 DE=-1.24D-07 OVMax= 3.21D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.20D-06    CP:  1.02D+00  1.04D+00  6.32D-01  1.08D+00  9.64D-01
 E= -2905.09641244455     Delta-E=       -0.000000043145 Rises=F Damp=F
 DIIS: error= 3.13D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09641244455     IErMin= 6 ErrMin= 3.13D-06
 ErrMax= 3.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-08 BMatP= 4.04D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.763D-03-0.231D-01-0.125D-01 0.133D+00 0.303D+00 0.599D+00
 Coeff:      0.763D-03-0.231D-01-0.125D-01 0.133D+00 0.303D+00 0.599D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.63D-07 MaxDP=1.55D-04 DE=-4.31D-08 OVMax= 1.93D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.33D-07    CP:  1.02D+00  1.04D+00  6.29D-01  1.11D+00  9.44D-01
                    CP:  9.75D-01
 E= -2905.09641244980     Delta-E=       -0.000000005244 Rises=F Damp=F
 DIIS: error= 2.93D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09641244980     IErMin= 7 ErrMin= 2.93D-06
 ErrMax= 2.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-09 BMatP= 2.37D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.278D-03-0.501D-02-0.456D-02-0.326D-02 0.195D-01 0.216D+00
 Coeff-Com:  0.777D+00
 Coeff:      0.278D-03-0.501D-02-0.456D-02-0.326D-02 0.195D-01 0.216D+00
 Coeff:      0.777D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.23D-07 MaxDP=2.00D-05 DE=-5.24D-09 OVMax= 2.53D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.62D-07    CP:  1.02D+00  1.04D+00  6.29D-01  1.11D+00  9.51D-01
                    CP:  1.09D+00  1.13D+00
 E= -2905.09641245245     Delta-E=       -0.000000002651 Rises=F Damp=F
 DIIS: error= 2.70D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09641245245     IErMin= 8 ErrMin= 2.70D-06
 ErrMax= 2.70D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 3.50D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.592D-04 0.308D-02 0.111D-02-0.299D-01-0.563D-01-0.386D-01
 Coeff-Com:  0.304D+00 0.817D+00
 Coeff:     -0.592D-04 0.308D-02 0.111D-02-0.299D-01-0.563D-01-0.386D-01
 Coeff:      0.304D+00 0.817D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.17D-07 MaxDP=1.22D-05 DE=-2.65D-09 OVMax= 2.66D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.64D-08    CP:  1.02D+00  1.04D+00  6.29D-01  1.11D+00  9.52D-01
                    CP:  1.11D+00  1.28D+00  1.25D+00
 E= -2905.09641245479     Delta-E=       -0.000000002336 Rises=F Damp=F
 DIIS: error= 2.43D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09641245479     IErMin= 9 ErrMin= 2.43D-06
 ErrMax= 2.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 1.71D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-03 0.248D-02 0.223D-02 0.273D-02-0.876D-02-0.103D+00
 Coeff-Com: -0.428D+00-0.161D-01 0.155D+01
 Coeff:     -0.139D-03 0.248D-02 0.223D-02 0.273D-02-0.876D-02-0.103D+00
 Coeff:     -0.428D+00-0.161D-01 0.155D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.64D-07 MaxDP=1.74D-05 DE=-2.34D-09 OVMax= 5.07D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.05D-08    CP:  1.02D+00  1.04D+00  6.29D-01  1.11D+00  9.47D-01
                    CP:  1.12D+00  1.36D+00  1.61D+00  2.26D+00
 E= -2905.09641245820     Delta-E=       -0.000000003413 Rises=F Damp=F
 DIIS: error= 1.94D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09641245820     IErMin=10 ErrMin= 1.94D-06
 ErrMax= 1.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-10 BMatP= 1.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.595D-04-0.399D-02-0.153D-02 0.435D-01 0.766D-01 0.335D-01
 Coeff-Com: -0.508D+00-0.119D+01 0.313D+00 0.223D+01
 Coeff:      0.595D-04-0.399D-02-0.153D-02 0.435D-01 0.766D-01 0.335D-01
 Coeff:     -0.508D+00-0.119D+01 0.313D+00 0.223D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.04D-07 MaxDP=5.43D-05 DE=-3.41D-09 OVMax= 1.15D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.93D-07    CP:  1.02D+00  1.04D+00  6.31D-01  1.11D+00  9.29D-01
                    CP:  1.11D+00  1.38D+00  2.66D+00  3.00D+00  2.65D+00
 E= -2905.09641246344     Delta-E=       -0.000000005246 Rises=F Damp=F
 DIIS: error= 8.34D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09641246344     IErMin=11 ErrMin= 8.34D-07
 ErrMax= 8.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-10 BMatP= 7.74D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-03-0.326D-02-0.192D-02 0.194D-01 0.438D-01 0.614D-01
 Coeff-Com: -0.480D-02-0.611D+00-0.602D+00 0.107D+01 0.103D+01
 Coeff:      0.102D-03-0.326D-02-0.192D-02 0.194D-01 0.438D-01 0.614D-01
 Coeff:     -0.480D-02-0.611D+00-0.602D+00 0.107D+01 0.103D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.30D-07 MaxDP=3.56D-05 DE=-5.25D-09 OVMax= 6.77D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.21D-08    CP:  1.02D+00  1.04D+00  6.33D-01  1.11D+00  9.20D-01
                    CP:  1.09D+00  1.38D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.71D+00
 E= -2905.09641246463     Delta-E=       -0.000000001181 Rises=F Damp=F
 DIIS: error= 1.89D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09641246463     IErMin=12 ErrMin= 1.89D-07
 ErrMax= 1.89D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-11 BMatP= 2.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.659D-05 0.367D-03 0.133D-04-0.794D-02-0.105D-01 0.128D-02
 Coeff-Com:  0.157D+00 0.169D+00-0.208D+00-0.391D+00 0.241D+00 0.105D+01
 Coeff:      0.659D-05 0.367D-03 0.133D-04-0.794D-02-0.105D-01 0.128D-02
 Coeff:      0.157D+00 0.169D+00-0.208D+00-0.391D+00 0.241D+00 0.105D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.83D-08 MaxDP=2.08D-05 DE=-1.18D-09 OVMax= 2.07D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.15D-08    CP:  1.02D+00  1.04D+00  6.34D-01  1.11D+00  9.26D-01
                    CP:  1.09D+00  1.35D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.99D+00  1.41D+00
 E= -2905.09641246479     Delta-E=       -0.000000000166 Rises=F Damp=F
 DIIS: error= 1.29D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09641246479     IErMin=13 ErrMin= 1.29D-07
 ErrMax= 1.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 4.72D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.944D-05 0.527D-03 0.233D-03-0.516D-02-0.936D-02-0.667D-02
 Coeff-Com:  0.552D-01 0.134D+00-0.148D-03-0.271D+00-0.406D-01 0.399D+00
 Coeff-Com:  0.744D+00
 Coeff:     -0.944D-05 0.527D-03 0.233D-03-0.516D-02-0.936D-02-0.667D-02
 Coeff:      0.552D-01 0.134D+00-0.148D-03-0.271D+00-0.406D-01 0.399D+00
 Coeff:      0.744D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.96D-08 MaxDP=3.76D-06 DE=-1.66D-10 OVMax= 4.05D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.03D-08    CP:  1.02D+00  1.04D+00  6.34D-01  1.11D+00  9.27D-01
                    CP:  1.09D+00  1.36D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.03D+00  1.49D+00  1.17D+00
 E= -2905.09641246484     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 1.20D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09641246484     IErMin=14 ErrMin= 1.20D-07
 ErrMax= 1.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-12 BMatP= 1.40D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.516D-05 0.988D-04 0.875D-04 0.166D-03-0.690D-03-0.226D-02
 Coeff-Com: -0.204D-01 0.780D-02 0.531D-01 0.208D-02-0.819D-01-0.139D+00
 Coeff-Com:  0.272D+00 0.909D+00
 Coeff:     -0.516D-05 0.988D-04 0.875D-04 0.166D-03-0.690D-03-0.226D-02
 Coeff:     -0.204D-01 0.780D-02 0.531D-01 0.208D-02-0.819D-01-0.139D+00
 Coeff:      0.272D+00 0.909D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.35D-08 MaxDP=2.54D-06 DE=-4.37D-11 OVMax= 3.30D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.09D-09    CP:  1.02D+00  1.04D+00  6.34D-01  1.11D+00  9.27D-01
                    CP:  1.08D+00  1.36D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.05D+00  1.53D+00  1.36D+00  1.59D+00
 E= -2905.09641246475     Delta-E=        0.000000000081 Rises=F Damp=F
 DIIS: error= 1.09D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2905.09641246484     IErMin=15 ErrMin= 1.09D-07
 ErrMax= 1.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-12 BMatP= 8.09D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.541D-05-0.316D-03-0.127D-03 0.303D-02 0.598D-02 0.322D-02
 Coeff-Com: -0.346D-01-0.813D-01 0.248D-02 0.165D+00 0.226D-01-0.249D+00
 Coeff-Com: -0.413D+00 0.451D-01 0.153D+01
 Coeff:      0.541D-05-0.316D-03-0.127D-03 0.303D-02 0.598D-02 0.322D-02
 Coeff:     -0.346D-01-0.813D-01 0.248D-02 0.165D+00 0.226D-01-0.249D+00
 Coeff:     -0.413D+00 0.451D-01 0.153D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.90D-08 MaxDP=3.32D-06 DE= 8.09D-11 OVMax= 5.26D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.52D-09    CP:  1.02D+00  1.04D+00  6.34D-01  1.11D+00  9.28D-01
                    CP:  1.08D+00  1.37D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.08D+00  1.57D+00  1.52D+00  2.42D+00  2.25D+00
 E= -2905.09641246498     Delta-E=       -0.000000000226 Rises=F Damp=F
 DIIS: error= 9.26D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09641246498     IErMin=16 ErrMin= 9.26D-08
 ErrMax= 9.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-12 BMatP= 5.91D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.903D-05-0.275D-03-0.177D-03 0.123D-02 0.371D-02 0.425D-02
 Coeff-Com:  0.888D-02-0.439D-01-0.630D-01 0.712D-01 0.108D+00 0.417D-01
 Coeff-Com: -0.498D+00-0.109D+01 0.702D+00 0.175D+01
 Coeff:      0.903D-05-0.275D-03-0.177D-03 0.123D-02 0.371D-02 0.425D-02
 Coeff:      0.888D-02-0.439D-01-0.630D-01 0.712D-01 0.108D+00 0.417D-01
 Coeff:     -0.498D+00-0.109D+01 0.702D+00 0.175D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.05D-08 MaxDP=3.55D-06 DE=-2.26D-10 OVMax= 9.51D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.39D-08    CP:  1.02D+00  1.04D+00  6.34D-01  1.11D+00  9.29D-01
                    CP:  1.07D+00  1.37D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.13D+00  1.63D+00  1.69D+00  3.00D+00  3.00D+00
                    CP:  2.64D+00
 E= -2905.09641246490     Delta-E=        0.000000000078 Rises=F Damp=F
 DIIS: error= 5.84D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2905.09641246498     IErMin=17 ErrMin= 5.84D-08
 ErrMax= 5.84D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-12 BMatP= 4.26D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.376D-05 0.270D-03 0.721D-04-0.260D-02-0.574D-02-0.171D-02
 Coeff-Com:  0.350D-01 0.749D-01-0.184D-01-0.151D+00 0.382D-02 0.254D+00
 Coeff-Com:  0.328D+00-0.294D+00-0.131D+01 0.335D+00 0.175D+01
 Coeff:     -0.376D-05 0.270D-03 0.721D-04-0.260D-02-0.574D-02-0.171D-02
 Coeff:      0.350D-01 0.749D-01-0.184D-01-0.151D+00 0.382D-02 0.254D+00
 Coeff:      0.328D+00-0.294D+00-0.131D+01 0.335D+00 0.175D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.48D-08 MaxDP=4.77D-06 DE= 7.82D-11 OVMax= 1.09D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.48D-08    CP:  1.02D+00  1.04D+00  6.34D-01  1.11D+00  9.28D-01
                    CP:  1.07D+00  1.37D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.19D+00  1.70D+00  1.84D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.48D+00
 E= -2905.09641246495     Delta-E=       -0.000000000052 Rises=F Damp=F
 DIIS: error= 2.28D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2905.09641246498     IErMin=18 ErrMin= 2.28D-08
 ErrMax= 2.28D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-13 BMatP= 2.09D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.361D-05 0.149D-03 0.654D-04-0.102D-02-0.252D-02-0.181D-02
 Coeff-Com:  0.727D-02 0.308D-01 0.147D-01-0.613D-01-0.273D-01 0.514D-01
 Coeff-Com:  0.226D+00 0.215D+00-0.493D+00-0.427D+00 0.403D+00 0.107D+01
 Coeff:     -0.361D-05 0.149D-03 0.654D-04-0.102D-02-0.252D-02-0.181D-02
 Coeff:      0.727D-02 0.308D-01 0.147D-01-0.613D-01-0.273D-01 0.514D-01
 Coeff:      0.226D+00 0.215D+00-0.493D+00-0.427D+00 0.403D+00 0.107D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.25D-08 MaxDP=1.81D-06 DE=-5.18D-11 OVMax= 3.71D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.27D-09    CP:  1.02D+00  1.04D+00  6.34D-01  1.11D+00  9.29D-01
                    CP:  1.07D+00  1.37D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.21D+00  1.72D+00  1.84D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.93D+00  1.48D+00
 E= -2905.09641246491     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 1.21D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=16 EnMin= -2905.09641246498     IErMin=19 ErrMin= 1.21D-08
 ErrMax= 1.21D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-13 BMatP= 4.78D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.163D-06-0.449D-04-0.538D-05 0.567D-03 0.116D-02-0.805D-04
 Coeff-Com: -0.968D-02-0.160D-01 0.125D-01 0.307D-01-0.984D-02-0.721D-01
 Coeff-Com: -0.351D-01 0.165D+00 0.293D+00-0.262D+00-0.466D+00 0.374D+00
 Coeff-Com:  0.994D+00
 Coeff:      0.163D-06-0.449D-04-0.538D-05 0.567D-03 0.116D-02-0.805D-04
 Coeff:     -0.968D-02-0.160D-01 0.125D-01 0.307D-01-0.984D-02-0.721D-01
 Coeff:     -0.351D-01 0.165D+00 0.293D+00-0.262D+00-0.466D+00 0.374D+00
 Coeff:      0.994D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.06D-09 MaxDP=1.40D-06 DE= 4.46D-11 OVMax= 1.41D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.47D-09    CP:  1.02D+00  1.04D+00  6.34D-01  1.11D+00  9.29D-01
                    CP:  1.07D+00  1.37D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.22D+00  1.72D+00  1.84D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.72D+00  1.67D+00
 E= -2905.09641246502     Delta-E=       -0.000000000111 Rises=F Damp=F
 DIIS: error= 9.31D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09641246502     IErMin=20 ErrMin= 9.31D-09
 ErrMax= 9.31D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-14 BMatP= 1.70D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.881D-06-0.460D-04-0.163D-04 0.384D-03 0.860D-03 0.490D-03
 Coeff-Com: -0.406D-02-0.109D-01-0.101D-02 0.220D-01 0.430D-02-0.294D-01
 Coeff-Com: -0.616D-01-0.112D-01 0.188D+00 0.441D-01-0.214D+00-0.181D+00
 Coeff-Com:  0.235D+00 0.102D+01
 Coeff:      0.881D-06-0.460D-04-0.163D-04 0.384D-03 0.860D-03 0.490D-03
 Coeff:     -0.406D-02-0.109D-01-0.101D-02 0.220D-01 0.430D-02-0.294D-01
 Coeff:     -0.616D-01-0.112D-01 0.188D+00 0.441D-01-0.214D+00-0.181D+00
 Coeff:      0.235D+00 0.102D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.73D-09 MaxDP=6.38D-07 DE=-1.11D-10 OVMax= 3.52D-07

 Error on total polarization charges =  0.01683
 SCF Done:  E(UBHandHLYP) =  -2905.09641247     A.U. after   20 cycles
            NFock= 20  Conv=0.27D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900677080471D+03 PE=-1.121934979226D+04 EE= 3.240880549369D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Aug  3 01:21:12 2021, MaxMem=  4294967296 cpu:      9538.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.89546057D+02


 **** Warning!!: The largest beta MO coefficient is  0.89716343D+02

 Leave Link  801 at Tue Aug  3 01:21:12 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Aug  3 01:21:17 2021, MaxMem=  4294967296 cpu:        58.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  3 01:21:17 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     274
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  3 01:35:59 2021, MaxMem=  4294967296 cpu:     14055.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 1.44D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.15D+01 4.31D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.14D-01 1.04D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.50D-03 4.08D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.23D-05 6.17D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.83D-07 4.35D-05.
    110 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.68D-09 2.73D-06.
     39 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.04D-11 4.12D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.50D-13 1.98D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.02D-14 6.69D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.94D-16 1.29D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   876 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.32 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  3 03:00:32 2021, MaxMem=  4294967296 cpu:     81053.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     274
 Leave Link  701 at Tue Aug  3 03:00:53 2021, MaxMem=  4294967296 cpu:       315.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  3 03:00:53 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  3 03:10:58 2021, MaxMem=  4294967296 cpu:      9673.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.89601568D+00-4.75236756D+00-2.57762578D+00
 Polarizability= 2.43213870D+02 4.92771215D+00 2.06817144D+02
                 6.43567446D-02 8.62738201D-01 1.98920744D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000152001   -0.000048668   -0.000075074
      2        6          -0.000141968    0.000031516    0.000067610
      3        6           0.000087067   -0.000014909    0.000032015
      4        1           0.000352597   -0.000222268   -0.000195772
      5        1          -0.000002403    0.000006724   -0.000004546
      6        1           0.000242777    0.000005014   -0.000055002
      7        6          -0.000062005   -0.000322913    0.000052979
      8        1           0.000174506    0.000050635   -0.000210031
      9        1          -0.000070001   -0.000080145    0.000040378
     10        1          -0.000009388   -0.000032725   -0.000013373
     11        6          -0.000062547    0.000169672    0.000043533
     12        8           0.000180756    0.000247771    0.000150982
     13        7          -0.000108826   -0.000090581   -0.000035692
     14        1           0.000184542   -0.000067682    0.000199773
     15        1          -0.000019568    0.000173251   -0.000115597
     16       29          -0.000036585   -0.000161332   -0.000040968
     17        1           0.000002108    0.000087827   -0.000014335
     18        1          -0.000071167   -0.000014012   -0.000032767
     19        1          -0.000020184    0.000001422   -0.000010991
     20        6          -0.000024953    0.000069822   -0.000028015
     21        6          -0.000001985    0.000068110   -0.000022794
     22        1           0.000014559   -0.000000582    0.000017549
     23        6           0.000028166   -0.000030907   -0.000011162
     24        1          -0.000027849   -0.000029027    0.000020723
     25        8           0.000019138    0.000043883   -0.000025264
     26        6           0.000020070   -0.000017686    0.000002810
     27        1          -0.000043247   -0.000023756    0.000016563
     28        7           0.000048402   -0.000152388   -0.000009683
     29        6           0.000028745    0.000036577    0.000102904
     30        8          -0.000119397   -0.000046969   -0.000006738
     31        1          -0.000009010    0.000007299    0.000008612
     32        1           0.000014599    0.000006575    0.000000959
     33       17           0.000096323    0.000107076    0.000048440
     34        1          -0.000011044   -0.000022960   -0.000076227
     35        1          -0.000096617    0.000079607   -0.000114890
     36        8          -0.000141055    0.000114799    0.000082429
     37        1          -0.000296989    0.000090614    0.000130071
     38        1           0.000058887    0.000074517    0.000042132
     39        1           0.000074123    0.000011611   -0.000122078
     40        1          -0.000098578   -0.000104813    0.000160538
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000352597 RMS     0.000101984
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  3 03:10:58 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000803396 RMS     0.000152321
 Search for a local minimum.
 Step number   4 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15232D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  0
     Eigenvalues ---   -0.00373  -0.00022   0.00179   0.00188   0.00204
     Eigenvalues ---    0.00253   0.00300   0.00309   0.00314   0.00352
     Eigenvalues ---    0.00424   0.00721   0.00770   0.01033   0.01226
     Eigenvalues ---    0.01295   0.01605   0.01729   0.01982   0.02695
     Eigenvalues ---    0.03117   0.03193   0.03446   0.03593   0.03855
     Eigenvalues ---    0.03931   0.04018   0.04154   0.04461   0.04509
     Eigenvalues ---    0.04563   0.04586   0.04671   0.04723   0.04778
     Eigenvalues ---    0.04812   0.04816   0.04853   0.04900   0.04958
     Eigenvalues ---    0.04992   0.05024   0.05057   0.05136   0.05445
     Eigenvalues ---    0.05607   0.05815   0.05908   0.06452   0.07673
     Eigenvalues ---    0.08138   0.09011   0.09595   0.11970   0.12654
     Eigenvalues ---    0.12718   0.12739   0.13016   0.13141   0.13628
     Eigenvalues ---    0.13944   0.14320   0.15162   0.15250   0.15298
     Eigenvalues ---    0.15704   0.16074   0.16267   0.16799   0.17465
     Eigenvalues ---    0.17745   0.18916   0.19457   0.19647   0.20840
     Eigenvalues ---    0.21348   0.22916   0.24508   0.26964   0.27424
     Eigenvalues ---    0.29614   0.30517   0.30688   0.31653   0.31972
     Eigenvalues ---    0.32043   0.33443   0.34240   0.34936   0.34996
     Eigenvalues ---    0.35000   0.35038   0.35191   0.35229   0.35264
     Eigenvalues ---    0.35309   0.35402   0.35460   0.35740   0.36058
     Eigenvalues ---    0.36174   0.36210   0.36291   0.36992   0.46846
     Eigenvalues ---    0.47014   0.47524   0.47958   0.49560   0.50192
     Eigenvalues ---    0.54884   0.55707   0.80919   0.82557
 Eigenvalue     1 is  -3.73D-03 should be greater than     0.000000 Eigenvector:
                          D18       D17       D10       D16       D24
   1                    0.23864   0.21990  -0.21401   0.21344   0.20481
                          D53       D52       D23       D11       D22
   1                   -0.18891  -0.18806   0.18607  -0.18352   0.17961
 Eigenvalue     2 is  -2.22D-04 should be greater than     0.000000 Eigenvector:
                          D67       D68       D66       D64       D65
   1                   -0.27908  -0.27411  -0.27111  -0.24252  -0.23755
                          D63       D73       D74      D109      D115
   1                   -0.23454  -0.17322  -0.16825   0.16752   0.16551
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-3.73547347D-03 EMin=-3.73496981D-03
 I=     1 Eig=   -3.73D-03 Dot1=  2.58D-05
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -2.22D-04 Dot1=  1.65D-05
 I=     2 Stepn=  3.00D-01 RXN=   6.71D-01 EDone=F
 Mixed    2 eigenvectors in step.  Raw Step.Grad=  4.23D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  8.26D-06.
 Quintic linear search produced a step of -0.13418.
 Iteration  1 RMS(Cart)=  0.10033318 RMS(Int)=  0.00288113
 Iteration  2 RMS(Cart)=  0.00598791 RMS(Int)=  0.00030207
 Iteration  3 RMS(Cart)=  0.00001809 RMS(Int)=  0.00030193
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00030193
 ITry= 1 IFail=0 DXMaxC= 5.29D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92571   0.00080   0.00001   0.00005   0.00006   2.92577
    R2        2.86054   0.00063  -0.00037   0.00083   0.00140   2.86194
    R3        2.78516   0.00000  -0.00030   0.00008   0.00005   2.78521
    R4        2.05056   0.00003   0.00001  -0.00024  -0.00023   2.05032
    R5        2.88137   0.00059  -0.00025   0.00377   0.00352   2.88489
    R6        2.88077   0.00021   0.00014  -0.00043  -0.00029   2.88048
    R7        2.05472   0.00008  -0.00003  -0.00026  -0.00029   2.05442
    R8        2.05325   0.00010  -0.00004   0.00051   0.00047   2.05372
    R9        2.04877  -0.00001   0.00000  -0.00027  -0.00027   2.04850
   R10        2.05332  -0.00004  -0.00007   0.00038   0.00031   2.05363
   R11        2.05071  -0.00009   0.00004  -0.00294  -0.00290   2.04781
   R12        2.05405   0.00004  -0.00006   0.00039   0.00033   2.05438
   R13        2.04951   0.00003   0.00001   0.00089   0.00090   2.05041
   R14        2.29376  -0.00008   0.00017  -0.00021   0.00045   2.29421
   R15        2.45804  -0.00017  -0.00005   0.00079   0.00074   2.45878
   R16        3.80845  -0.00004   0.00104  -0.00758  -0.00701   3.80145
   R17        1.90756  -0.00017   0.00019  -0.00076  -0.00057   1.90699
   R18        1.90535  -0.00005   0.00005   0.00060   0.00066   1.90600
   R19        3.91327   0.00003   0.00143   0.02874   0.02947   3.94273
   R20        3.86796   0.00003   0.00041  -0.01956  -0.01879   3.84917
   R21        3.83895   0.00007   0.00184   0.02600   0.02813   3.86708
   R22        4.59243   0.00008  -0.00387  -0.01601  -0.01989   4.57254
   R23        2.05536   0.00002  -0.00001   0.00007   0.00006   2.05542
   R24        2.05334  -0.00005   0.00001   0.00021   0.00022   2.05357
   R25        2.05360  -0.00001  -0.00006  -0.00004  -0.00010   2.05350
   R26        2.88279   0.00005  -0.00009   0.00034   0.00025   2.88304
   R27        2.04943   0.00003   0.00000  -0.00003  -0.00003   2.04940
   R28        2.88056   0.00002   0.00009  -0.00013  -0.00003   2.88052
   R29        2.91679   0.00018  -0.00016  -0.00009  -0.00025   2.91653
   R30        2.04714   0.00001  -0.00001   0.00001   0.00000   2.04714
   R31        2.05220   0.00001  -0.00002   0.00000  -0.00002   2.05218
   R32        2.05078  -0.00001  -0.00001   0.00004   0.00003   2.05081
   R33        2.45121  -0.00004   0.00004   0.00120   0.00124   2.45245
   R34        1.81695   0.00001  -0.00002  -0.00016  -0.00018   1.81676
   R35        2.79016  -0.00006  -0.00010   0.00010  -0.00017   2.78999
   R36        2.85391   0.00004   0.00004   0.00194   0.00148   2.85538
   R37        2.05327  -0.00007   0.00013  -0.00002   0.00011   2.05338
   R38        1.90386   0.00011   0.00007  -0.00032  -0.00026   1.90360
   R39        1.90908  -0.00011   0.00005   0.00033   0.00038   1.90946
   R40        2.29795  -0.00009  -0.00003  -0.00068  -0.00096   2.29699
   R41        1.80927  -0.00033   0.00001   0.00013   0.00014   1.80941
    A1        1.96288   0.00060  -0.00159   0.01298   0.01094   1.97382
    A2        1.94714  -0.00014  -0.00072   0.02750   0.02663   1.97378
    A3        1.88248  -0.00011   0.00038  -0.02248  -0.02191   1.86057
    A4        1.87150  -0.00033  -0.00083   0.00051  -0.00051   1.87099
    A5        1.88440  -0.00002   0.00153  -0.00962  -0.00807   1.87634
    A6        1.91439   0.00000   0.00136  -0.01029  -0.00887   1.90552
    A7        1.96279   0.00044  -0.00073  -0.01524  -0.01591   1.94688
    A8        1.97889  -0.00005   0.00034   0.02536   0.02563   2.00452
    A9        1.81047  -0.00010   0.00033  -0.00015  -0.00002   1.81045
   A10        1.93639  -0.00010  -0.00046  -0.00860  -0.00893   1.92745
   A11        1.86946  -0.00019   0.00048  -0.00476  -0.00432   1.86515
   A12        1.89719  -0.00003   0.00014   0.00299   0.00299   1.90019
   A13        1.95340   0.00032  -0.00008  -0.00091  -0.00099   1.95241
   A14        1.90721  -0.00017   0.00014   0.00195   0.00209   1.90930
   A15        1.95719   0.00034  -0.00071   0.00130   0.00059   1.95778
   A16        1.87433  -0.00022   0.00007   0.00084   0.00091   1.87523
   A17        1.90657  -0.00020   0.00002   0.00139   0.00142   1.90798
   A18        1.86102  -0.00011   0.00063  -0.00477  -0.00415   1.85688
   A19        1.97331  -0.00034   0.00061   0.01508   0.01567   1.98898
   A20        1.94591   0.00024   0.00005  -0.00006  -0.00007   1.94584
   A21        1.90680   0.00003  -0.00043  -0.00872  -0.00913   1.89767
   A22        1.88876   0.00009   0.00039   0.00210   0.00241   1.89117
   A23        1.87020   0.00005  -0.00050  -0.00783  -0.00827   1.86193
   A24        1.87485  -0.00007  -0.00018  -0.00159  -0.00179   1.87305
   A25        2.12313   0.00009  -0.00093   0.00390   0.00323   2.12636
   A26        2.09028   0.00054   0.00052  -0.00133  -0.00096   2.08932
   A27        2.06969  -0.00062   0.00037  -0.00240  -0.00218   2.06751
   A28        2.03360   0.00001   0.00019   0.01239   0.01130   2.04490
   A29        1.91948  -0.00012   0.00060  -0.01005  -0.00914   1.91033
   A30        1.91809  -0.00009  -0.00061   0.01104   0.01095   1.92904
   A31        1.96035   0.00021  -0.00151   0.00954   0.00676   1.96711
   A32        1.85098   0.00003  -0.00066   0.00228   0.00141   1.85239
   A33        1.81156  -0.00010  -0.00120  -0.00367  -0.00459   1.80696
   A34        1.99638   0.00005   0.00337  -0.01103  -0.00726   1.98911
   A35        1.40111  -0.00001  -0.00108  -0.00701  -0.00705   1.39406
   A36        2.85275   0.00008  -0.00492   0.03567   0.03071   2.88346
   A37        1.59218   0.00010  -0.00135   0.00100   0.00236   1.59455
   A38        1.73091  -0.00021   0.00280  -0.01717  -0.01413   1.71678
   A39        1.78059   0.00001   0.00030  -0.00177  -0.00189   1.77870
   A40        2.74116   0.00012  -0.00393  -0.07405  -0.07804   2.66313
   A41        1.73113  -0.00010   0.00348   0.04682   0.05047   1.78160
   A42        1.40310  -0.00005  -0.00094   0.00130  -0.00049   1.40261
   A43        1.68664   0.00014   0.00200  -0.01978  -0.01782   1.66882
   A44        1.80135  -0.00002   0.00036   0.02882   0.02931   1.83066
   A45        1.88411   0.00001   0.00018   0.00027   0.00045   1.88457
   A46        1.96769   0.00003  -0.00012   0.00026   0.00014   1.96783
   A47        1.87294   0.00000  -0.00049  -0.00045  -0.00094   1.87200
   A48        1.94177   0.00002   0.00038  -0.00049  -0.00011   1.94166
   A49        1.87786  -0.00001   0.00000  -0.00005  -0.00005   1.87781
   A50        1.91599  -0.00004   0.00002   0.00044   0.00046   1.91645
   A51        1.89028  -0.00010  -0.00024   0.00013  -0.00011   1.89017
   A52        1.86783   0.00009  -0.00010  -0.00056  -0.00066   1.86718
   A53        1.81029  -0.00002   0.00020   0.00130   0.00150   1.81179
   A54        1.95056  -0.00008   0.00016   0.00002   0.00018   1.95074
   A55        1.96266   0.00029   0.00042  -0.00089  -0.00046   1.96220
   A56        1.97234  -0.00019  -0.00047   0.00010  -0.00036   1.97198
   A57        1.95419  -0.00003   0.00006   0.00024   0.00030   1.95449
   A58        1.94122   0.00007  -0.00033  -0.00050  -0.00083   1.94039
   A59        1.90635  -0.00002   0.00021  -0.00002   0.00019   1.90654
   A60        1.89194  -0.00002   0.00001   0.00020   0.00021   1.89215
   A61        1.88516   0.00002   0.00008   0.00018   0.00026   1.88542
   A62        1.88281  -0.00001  -0.00003  -0.00009  -0.00011   1.88269
   A63        1.93059   0.00001  -0.00002  -0.00003  -0.00005   1.93055
   A64        1.96331   0.00001   0.00100  -0.00007   0.00115   1.96446
   A65        2.01055   0.00006   0.00069  -0.00066   0.00004   2.01059
   A66        1.89405  -0.00002  -0.00040   0.00204   0.00159   1.89564
   A67        1.87246  -0.00001  -0.00050   0.00118   0.00045   1.87291
   A68        1.88128   0.00000  -0.00051  -0.00207  -0.00263   1.87865
   A69        1.83412  -0.00002  -0.00047  -0.00061  -0.00097   1.83315
   A70        1.97377   0.00004  -0.00064   0.00180   0.00161   1.97539
   A71        1.99560  -0.00009   0.00027  -0.00017  -0.00014   1.99547
   A72        1.80228   0.00008   0.00045  -0.00576  -0.00536   1.79692
   A73        1.90775   0.00008  -0.00005   0.00335   0.00311   1.91085
   A74        1.92588  -0.00014   0.00028   0.00122   0.00143   1.92730
   A75        1.85152   0.00002  -0.00025  -0.00109  -0.00128   1.85024
   A76        2.01277   0.00001   0.00010  -0.00300  -0.00276   2.01001
   A77        2.13245   0.00000   0.00018   0.00163   0.00195   2.13441
   A78        2.13747  -0.00001  -0.00031   0.00136   0.00078   2.13824
   A79        2.01603   0.00004  -0.00045  -0.01117  -0.01098   2.00505
   A80        1.98054  -0.00001   0.00032  -0.00183  -0.00151   1.97903
    D1       -1.21528  -0.00027   0.00028  -0.01473  -0.01422  -1.22950
    D2        0.99924  -0.00007  -0.00067  -0.01819  -0.01874   0.98050
    D3        3.05396  -0.00019  -0.00013  -0.00192  -0.00186   3.05210
    D4        2.96419  -0.00017   0.00295  -0.04411  -0.04134   2.92285
    D5       -1.10447   0.00003   0.00199  -0.04757  -0.04586  -1.15033
    D6        0.95025  -0.00009   0.00254  -0.03130  -0.02898   0.92126
    D7        0.86067   0.00000   0.00146  -0.03350  -0.03194   0.82873
    D8        3.07520   0.00020   0.00051  -0.03696  -0.03646   3.03874
    D9       -1.15327   0.00007   0.00105  -0.02070  -0.01958  -1.17285
   D10       -1.87483   0.00008   0.01134  -0.10268  -0.09120  -1.96603
   D11        1.25269   0.00016   0.00962  -0.08822  -0.07859   1.17410
   D12        0.27190   0.00006   0.00888  -0.05951  -0.05054   0.22136
   D13       -2.88376   0.00014   0.00716  -0.04504  -0.03794  -2.92170
   D14        2.33352  -0.00013   0.01084  -0.07638  -0.06537   2.26815
   D15       -0.82214  -0.00005   0.00912  -0.06191  -0.05277  -0.87491
   D16       -2.36083   0.00029  -0.01969   0.11060   0.09083  -2.27000
   D17       -0.32941   0.00021  -0.02050   0.11396   0.09354  -0.23587
   D18        1.91425   0.00036  -0.01769   0.11572   0.09821   2.01246
   D19        1.76592  -0.00015  -0.01672   0.07661   0.05984   1.82577
   D20       -2.48584  -0.00023  -0.01752   0.07998   0.06255  -2.42328
   D21       -0.24218  -0.00008  -0.01471   0.08173   0.06723  -0.17495
   D22       -0.27611   0.00005  -0.01878   0.09321   0.07430  -0.20181
   D23        1.75531  -0.00003  -0.01959   0.09657   0.07701   1.83233
   D24       -2.28422   0.00013  -0.01678   0.09833   0.08169  -2.20253
   D25       -0.83109  -0.00015  -0.00164   0.03128   0.02966  -0.80142
   D26       -2.90488   0.00004  -0.00177   0.02953   0.02779  -2.87710
   D27        1.31870   0.00008  -0.00220   0.03340   0.03122   1.34992
   D28       -3.06816  -0.00036  -0.00114   0.01645   0.01528  -3.05287
   D29        1.14123  -0.00017  -0.00127   0.01470   0.01341   1.15464
   D30       -0.91837  -0.00013  -0.00170   0.01857   0.01684  -0.90153
   D31        1.14691  -0.00015  -0.00134   0.02051   0.01917   1.16608
   D32       -0.92689   0.00004  -0.00147   0.01876   0.01730  -0.90959
   D33       -2.98649   0.00008  -0.00190   0.02263   0.02073  -2.96576
   D34        0.99974  -0.00012   0.00439   0.06722   0.07169   1.07144
   D35       -1.13299  -0.00017   0.00339   0.05346   0.05688  -1.07612
   D36        3.08063  -0.00025   0.00386   0.06103   0.06491  -3.13764
   D37       -3.05511   0.00036   0.00330   0.05997   0.06329  -2.99181
   D38        1.09534   0.00031   0.00230   0.04620   0.04848   1.14382
   D39       -0.97422   0.00022   0.00277   0.05377   0.05651  -0.91771
   D40       -1.00383   0.00005   0.00370   0.05099   0.05469  -0.94914
   D41       -3.13657   0.00000   0.00270   0.03723   0.03988  -3.09669
   D42        1.07706  -0.00009   0.00317   0.04480   0.04791   1.12497
   D43       -0.15881  -0.00003   0.00208   0.00315   0.00497  -0.15384
   D44        2.99669  -0.00012   0.00378  -0.01116  -0.00749   2.98920
   D45        0.06589   0.00003   0.00308  -0.03165  -0.02849   0.03740
   D46       -3.08934   0.00012   0.00139  -0.01758  -0.01627  -3.10561
   D47        0.00087  -0.00003  -0.00848   0.03637   0.02808   0.02895
   D48        1.73764   0.00001  -0.01240   0.02033   0.00755   1.74519
   D49        2.76843   0.00006  -0.01175  -0.04156  -0.05402   2.71441
   D50       -1.70676   0.00005  -0.01147  -0.01319  -0.02481  -1.73157
   D51        0.14851   0.00011   0.01288  -0.06651  -0.05389   0.09461
   D52       -2.70175   0.00003   0.01807  -0.10181  -0.08413  -2.78588
   D53       -1.06568  -0.00003   0.01508  -0.12988  -0.11424  -1.17992
   D54        1.85588  -0.00009   0.01506  -0.09214  -0.07733   1.77854
   D55       -1.92419   0.00020   0.01363  -0.05713  -0.04360  -1.96780
   D56        1.50873   0.00012   0.01882  -0.09243  -0.07383   1.43490
   D57       -3.13838   0.00006   0.01583  -0.12050  -0.10395   3.04086
   D58       -0.21683   0.00000   0.01581  -0.08276  -0.06704  -0.28386
   D59        2.35041   0.00020   0.01355  -0.05229  -0.03903   2.31139
   D60       -0.49985   0.00012   0.01874  -0.08759  -0.06926  -0.56910
   D61        1.13623   0.00006   0.01574  -0.11565  -0.09937   1.03686
   D62       -2.22540   0.00000   0.01573  -0.07791  -0.06246  -2.28787
   D63        0.87639   0.00007  -0.00848  -0.08858  -0.09702   0.77937
   D64       -1.32213   0.00000  -0.00809  -0.09466  -0.10264  -1.42477
   D65        2.95788  -0.00003  -0.00819  -0.08978  -0.09781   2.86006
   D66        2.55782   0.00012  -0.01363  -0.09858  -0.11240   2.44542
   D67        0.35930   0.00005  -0.01324  -0.10466  -0.11801   0.24129
   D68       -1.64388   0.00002  -0.01334  -0.09978  -0.11319  -1.75707
   D69       -0.17823   0.00000  -0.00950  -0.02279  -0.03236  -0.21059
   D70       -2.37674  -0.00007  -0.00911  -0.02886  -0.03798  -2.41473
   D71        1.90326  -0.00010  -0.00921  -0.02399  -0.03316   1.87010
   D72       -1.96432   0.00005  -0.00948  -0.05515  -0.06478  -2.02910
   D73        2.12035  -0.00003  -0.00909  -0.06122  -0.07040   2.04995
   D74        0.11717  -0.00005  -0.00919  -0.05635  -0.06558   0.05159
   D75       -2.75933  -0.00008   0.01128  -0.01943  -0.00750  -2.76683
   D76       -1.58134   0.00005   0.00881   0.03469   0.04246  -1.53888
   D77        0.13187  -0.00002   0.00690   0.02081   0.02777   0.15964
   D78        1.78342   0.00011   0.00871  -0.00378   0.00461   1.78804
   D79       -1.08848   0.00001   0.00126   0.00302   0.00428  -1.08420
   D80        3.14143   0.00001   0.00144   0.00361   0.00504  -3.13671
   D81        0.90155   0.00009   0.00158   0.00419   0.00577   0.90732
   D82        3.07516  -0.00003   0.00084   0.00283   0.00367   3.07883
   D83        1.02188  -0.00004   0.00101   0.00342   0.00444   1.02632
   D84       -1.21801   0.00005   0.00116   0.00400   0.00517  -1.21284
   D85        0.99854   0.00000   0.00058   0.00293   0.00350   1.00204
   D86       -1.05474  -0.00001   0.00076   0.00351   0.00427  -1.05047
   D87        2.98856   0.00008   0.00090   0.00409   0.00500   2.99355
   D88       -3.09287   0.00002  -0.00025  -0.00212  -0.00237  -3.09524
   D89        1.07060   0.00002  -0.00007  -0.00219  -0.00226   1.06834
   D90       -1.00564   0.00001   0.00003  -0.00176  -0.00173  -1.00737
   D91       -1.02616  -0.00009  -0.00051  -0.00230  -0.00281  -1.02897
   D92        3.13730  -0.00009  -0.00034  -0.00236  -0.00270   3.13460
   D93        1.06106  -0.00010  -0.00024  -0.00194  -0.00217   1.05889
   D94        1.20857   0.00008  -0.00018  -0.00341  -0.00359   1.20498
   D95       -0.91116   0.00008  -0.00001  -0.00347  -0.00348  -0.91464
   D96       -2.98739   0.00007   0.00009  -0.00305  -0.00295  -2.99034
   D97        0.76622  -0.00002  -0.00198  -0.01148  -0.01340   0.75283
   D98        2.91957   0.00001  -0.00125  -0.01046  -0.01179   2.90778
   D99       -1.31371   0.00000  -0.00169  -0.01021  -0.01188  -1.32559
   D100      -1.27215  -0.00003  -0.00202  -0.01196  -0.01392  -1.28607
   D101       0.88120   0.00000  -0.00129  -0.01094  -0.01231   0.86889
   D102       2.93111  -0.00001  -0.00173  -0.01069  -0.01240   2.91870
   D103       2.78263  -0.00001  -0.00220  -0.01132  -0.01347   2.76916
   D104      -1.34721   0.00003  -0.00148  -0.01031  -0.01186  -1.35907
   D105       0.70270   0.00001  -0.00192  -0.01006  -0.01195   0.69075
   D106       3.10554   0.00000  -0.00163  -0.00387  -0.00544   3.10010
   D107      -0.00299   0.00002  -0.00080  -0.00363  -0.00449  -0.00748
   D108       2.41865   0.00008   0.01152   0.02149   0.03315   2.45180
   D109      -1.61980   0.00006   0.01135   0.02544   0.03682  -1.58297
   D110       0.40993   0.00005   0.01118   0.02678   0.03792   0.44785
   D111       0.19006   0.00001   0.01029   0.02149   0.03193   0.22200
   D112       2.43480  -0.00001   0.01011   0.02545   0.03561   2.47041
   D113      -1.81866  -0.00002   0.00994   0.02679   0.03671  -1.78195
   D114      -1.77717   0.00005   0.01130   0.02261   0.03407  -1.74309
   D115       0.46757   0.00003   0.01112   0.02656   0.03775   0.50532
   D116       2.49729   0.00002   0.01095   0.02790   0.03885   2.53614
   D117       0.88212  -0.00005  -0.00572  -0.00361  -0.00932   0.87280
   D118      -2.29265  -0.00007  -0.00654  -0.00384  -0.01025  -2.30290
   D119       3.08289  -0.00001  -0.00429  -0.00323  -0.00741   3.07548
   D120      -0.09188  -0.00003  -0.00511  -0.00347  -0.00833  -0.10021
   D121      -1.20126  -0.00004  -0.00530  -0.00535  -0.01065  -1.21190
   D122       1.90717  -0.00005  -0.00612  -0.00558  -0.01158   1.89559
   D123       3.04933   0.00002  -0.00366  -0.01518  -0.01878   3.03055
   D124      -0.05684   0.00004  -0.00278  -0.01484  -0.01769  -0.07453
         Item               Value     Threshold  Converged?
 Maximum Force            0.000803     0.000450     NO 
 RMS     Force            0.000152     0.000300     YES
 Maximum Displacement     0.528819     0.001800     NO 
 RMS     Displacement     0.099470     0.001200     NO 
 Predicted change in Energy=-4.008023D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  3 03:10:59 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.983850    0.165555   -0.685925
      2          6           0        3.653963   -1.224853   -0.807555
      3          6           0        5.107791   -1.189150   -0.343148
      4          1           0        5.641957   -0.334881   -0.750554
      5          1           0        5.616717   -2.083432   -0.684251
      6          1           0        5.192211   -1.182625    0.740283
      7          6           0        2.903548   -2.359916   -0.120567
      8          1           0        1.908770   -2.531675   -0.514550
      9          1           0        2.823444   -2.193348    0.950735
     10          1           0        3.458534   -3.281233   -0.263582
     11          6           0        2.741494    0.584627    0.749090
     12          8           0        1.621171    0.691272    1.204506
     13          7           0        1.690620    0.247319   -1.388180
     14          1           0        1.678854    1.067180   -1.976433
     15          1           0        1.572620   -0.541932   -2.004995
     16         29           0        0.086976    0.555242   -0.089492
     17          1           0       -3.902894   -0.461568   -1.933992
     18          1           0       -3.684204    1.667215   -0.609117
     19          1           0       -4.495801    0.880982    0.737676
     20          6           0       -4.381293    0.877198   -0.342932
     21          6           0       -3.940280   -0.493412   -0.847421
     22          1           0       -5.071787   -1.653087    0.604547
     23          6           0       -4.936553   -1.582898   -0.467984
     24          1           0       -4.616966   -2.552726   -0.837604
     25          8           0       -3.010370   -1.179341    1.851535
     26          6           0       -2.491241   -0.832935   -0.438790
     27          1           0       -5.341575    1.136319   -0.775184
     28          7           0       -1.491204   -0.072219   -1.214024
     29          6           0       -2.172059   -0.633733    1.024621
     30          8           0       -1.182297   -0.037660    1.402167
     31          1           0       -2.726045   -1.044440    2.759957
     32          1           0       -5.899933   -1.357507   -0.913914
     33         17           0       -0.346258    2.919062   -0.371512
     34          1           0        3.669452   -1.411051   -1.878534
     35          1           0        3.672614    0.880950   -1.122965
     36          8           0        3.753542    0.838757    1.526336
     37          1           0        4.600031    0.762589    1.085359
     38          1           0       -2.317203   -1.889409   -0.623924
     39          1           0       -1.233618   -0.595650   -2.035250
     40          1           0       -1.889229    0.793979   -1.549095
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548251   0.000000
     3  C    2.542409   1.526618   0.000000
     4  H    2.705576   2.178857   1.086779   0.000000
     5  H    3.462648   2.145871   1.084019   1.749989   0.000000
     6  H    2.954406   2.182611   1.086735   1.773002   1.738090
     7  C    2.589224   1.524284   2.505778   3.463601   2.784865
     8  H    2.908645   2.199848   3.473541   4.338005   3.738796
     9  H    2.875554   2.172401   2.810833   3.780515   3.238462
    10  H    3.504860   2.136070   2.665180   3.699387   2.503886
    11  C    1.514472   2.555379   3.152559   3.392213   4.176112
    12  O    2.388934   3.442698   4.252969   4.587153   5.218312
    13  N    1.473869   2.521732   3.851310   4.044574   4.619756
    14  H    2.044836   3.243570   4.417720   4.378897   5.206040
    15  H    2.057196   2.496444   3.959553   4.263332   4.524965
    16  Cu   2.983198   4.050649   5.321262   5.664551   6.155841
    17  H    7.026963   7.678383   9.178922   9.618771   9.737315
    18  H    6.835483   7.890002   9.248174   9.539689  10.028964
    19  H    7.647461   8.558092   9.883451  10.318299  10.633563
    20  C    7.407389   8.318644   9.711463  10.104495  10.432739
    21  C    6.957291   7.629490   9.088780   9.584037   9.689736
    22  H    8.358592   8.849640  10.234117  10.879258  10.774521
    23  C    8.114024   8.604678  10.052834  10.655621  10.567347
    24  H    8.073690   8.376898   9.832330  10.496281  10.245586
    25  O    6.646663   7.175386   8.409594   9.074510   9.037379
    26  C    5.570878   6.168721   7.607977   8.154395   8.207495
    27  H    8.382307   9.300317  10.713716  11.081652  11.421875
    28  N    4.512376   5.288339   6.749273   7.153026   7.405955
    29  C    5.490741   6.135864   7.428021   8.018691   8.104746
    30  O    4.664569   5.448092   6.628518   7.161912   7.400332
    31  H    6.777986   7.311922   8.427288   9.102231   9.085360
    32  H    9.016280   9.555409  11.023797  11.588255  11.541791
    33  Cl   4.332468   5.776153   6.828240   6.825726   7.789726
    34  H    2.092380   1.087155   2.115531   2.514211   2.381228
    35  H    1.084984   2.129376   2.636885   2.344194   3.572053
    36  O    2.437155   3.116962   3.072681   3.182414   4.110633
    37  H    2.471019   2.903118   2.471383   2.379206   3.502142
    38  H    5.685762   6.010839   7.463225   8.110538   7.936522
    39  H    4.493011   5.078541   6.590062   6.999427   7.139032
    40  H    4.988675   5.945800   7.371933   7.657071   8.084965
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.713864   0.000000
     8  H    3.765040   1.083654   0.000000
     9  H    2.583971   1.087129   1.760157   0.000000
    10  H    2.901299   1.085029   1.739710   1.749685   0.000000
    11  C    3.021468   3.074556   3.464325   2.786489   4.060113
    12  O    4.059473   3.565117   3.664049   3.135426   4.616490
    13  N    4.340073   3.142564   2.921237   3.565203   4.103769
    14  H    4.978538   4.085229   3.891236   4.528735   5.000981
    15  H    4.587862   2.937261   2.508685   3.609443   3.754059
    16  Cu   5.456385   4.053664   3.609524   4.015605   5.110406
    17  H    9.507503   7.295196   6.330530   7.520927   8.058003
    18  H    9.419830   7.736597   6.994353   7.725708   8.696277
    19  H    9.905355   8.123445   7.364294   7.941552   9.033161
    20  C    9.852320   7.974789   7.156449   7.937888   8.874780
    21  C    9.295064   7.130927   6.202959   7.202160   7.928131
    22  H   10.275671   8.039363   7.124077   7.921263   8.727593
    23  C   10.208428   7.886168   6.910919   7.912204   8.567591
    24  H   10.029300   7.557079   6.533761   7.660745   8.128587
    25  O    8.277513   6.344869   5.623620   5.989411   7.123089
    26  C    7.781255   5.615752   4.717155   5.659274   6.436201
    27  H   10.891960   8.979657   8.129552   8.985156   9.859940
    28  N    7.051266   5.073760   4.254175   5.272718   5.975032
    29  C    7.390170   5.482057   4.756511   5.233824   6.353920
    30  O    6.510252   4.940214   4.410057   4.571295   5.901931
    31  H    8.172941   6.459118   5.866496   5.948958   7.238373
    32  H   11.216176   8.895813   7.906579   8.959512   9.576249
    33  Cl   6.981015   6.204178   5.900521   6.158903   7.275421
    34  H    3.037956   2.139486   2.493241   3.054911   2.479946
    35  H    3.168471   3.478430   3.889386   3.804291   4.255366
    36  O    2.602620   3.696794   4.350656   3.223362   4.501683
    37  H    2.062428   3.752646   4.544752   3.451369   4.413066
    38  H    7.664979   5.266021   4.275900   5.384996   5.951988
    39  H    7.024201   4.888229   3.991908   5.284743   5.689240
    40  H    7.700325   5.912567   5.153159   6.114128   6.845324
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214044   0.000000
    13  N    2.405418   2.631338   0.000000
    14  H    2.964884   3.203593   1.009134   0.000000
    15  H    3.196934   3.438611   1.008614   1.612867   0.000000
    16  Cu   2.783981   2.011638   2.086405   2.521250   2.660843
    17  H    7.241640   6.457128   5.664613   5.787468   5.476564
    18  H    6.656299   5.691106   5.613535   5.567044   5.870520
    19  H    7.243369   6.137692   6.572108   6.747401   6.809748
    20  C    7.211949   6.201508   6.193337   6.279315   6.342355
    21  C    6.953928   6.045131   5.705098   5.940099   5.633329
    22  H    8.128691   7.116997   7.301551   7.722205   7.224439
    23  C    8.070430   7.139525   6.936562   7.284363   6.768703
    24  H    8.155214   7.321754   6.923080   7.351054   6.611888
    25  O    6.116446   5.036766   5.884762   6.456703   6.023530
    26  C    5.549960   4.683541   4.422245   4.833680   4.364933
    27  H    8.244015   7.252384   7.114623   7.122795   7.220461
    28  N    4.711794   4.014858   3.202568   3.453804   3.198950
    29  C    5.069845   4.022013   4.638767   5.170006   4.817637
    30  O    4.026150   2.903419   4.015084   4.563090   4.410511
    31  H    6.049085   4.932586   6.195371   6.804077   6.437065
    32  H    9.011755   8.077883   7.772830   8.027830   7.595700
    33  Cl   4.029833   3.364173   3.510085   3.179044   4.281220
    34  H    3.427571   4.256801   2.628006   3.180203   2.273338
    35  H    2.111725   3.108299   2.097647   2.176733   2.685618
    36  O    1.301128   2.161559   3.619371   4.077487   4.374131
    37  H    1.897079   2.982096   3.853384   4.242714   4.518548
    38  H    5.796244   5.051124   4.605686   5.151618   4.342093
    39  H    4.994709   4.505775   3.111345   3.354244   2.806915
    40  H    5.173884   4.462709   3.624921   3.603952   3.738569
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.511668   0.000000
    18  H    3.965890   2.516910   0.000000
    19  H    4.668207   3.048244   1.758040   0.000000
    20  C    4.487016   2.133689   1.086700   1.086665   0.000000
    21  C    4.230002   1.087680   2.188761   2.170276   1.525639
    22  H    5.654311   3.038126   3.797733   2.602112   2.788698
    23  C    5.472727   2.115422   3.485905   2.778234   2.525078
    24  H    5.687372   2.466761   4.327835   3.779754   3.473416
    25  O    4.045975   3.954999   3.822531   2.773467   3.305218
    26  C    2.948939   2.089571   2.775414   2.887880   2.550694
    27  H    5.502453   2.442515   1.748231   1.751936   1.084494
    28  N    2.036893   2.546801   2.863703   3.707470   3.164302
    29  C    2.785345   3.432029   3.201569   2.788634   3.005633
    30  O    2.046370   4.325657   3.634749   3.502109   3.757115
    31  H    4.311778   4.874205   4.429651   3.305890   4.007550
    32  H    6.338876   2.414835   3.761822   3.116115   2.761556
    33  Cl   2.419684   5.149724   3.572877   4.754237   4.522337
    34  H    4.461067   7.631843   8.072385   8.875209   8.509327
    35  H    3.745792   7.736178   7.416537   8.377648   8.091593
    36  O    4.016839   8.502102   7.782452   8.287065   8.346927
    37  H    4.668076   9.105755   8.504007   9.103245   9.094907
    38  H    3.470160   2.503882   3.810313   3.778269   3.463168
    39  H    2.618109   2.674560   3.627642   4.528952   3.865369
    40  H    2.468364   2.404037   2.206363   3.468590   2.769863
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.175629   0.000000
    23  C    1.524307   1.083300   0.000000
    24  H    2.167665   1.759549   1.085966   0.000000
    25  O    2.935915   2.455372   3.041909   3.420352   0.000000
    26  C    1.543363   2.901796   2.557900   2.763231   2.373833
    27  H    2.150552   3.123656   2.766325   3.760055   4.206715
    28  N    2.511926   4.315891   3.835252   4.008116   3.596003
    29  C    2.578922   3.102251   3.281953   3.623256   1.297782
    30  O    3.588151   4.286483   4.469862   4.810310   2.201640
    31  H    3.845930   3.243262   3.949163   4.335084   0.961389
    32  H    2.142737   1.754685   1.085244   1.755099   4.003627
    33  Cl   4.978801   6.647394   6.430222   6.956770   5.369947
    34  H    7.733904   9.090298   8.722529   8.429216   7.654223
    35  H    7.740862   9.266617   8.978714   8.977121   7.599653
    36  O    8.161146   9.216584   9.239020   9.335726   7.066045
    37  H    8.845908   9.980518   9.942868   9.982091   7.891535
    38  H    2.152472   3.025346   2.641829   2.403031   2.666941
    39  H    2.957602   4.776845   4.140376   4.087976   4.313310
    40  H    2.521217   4.555763   4.013045   4.375752   4.088427
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.480737   0.000000
    28  N    1.476397   4.059373   0.000000
    29  C    1.511004   4.051940   2.406324   0.000000
    30  O    2.394769   4.839286   2.634592   1.215514   0.000000
    31  H    3.214320   4.908557   4.273473   1.867343   2.289183
    32  H    3.481394   2.559332   4.602056   4.263662   5.418701
    33  Cl   4.322378   5.319240   3.311871   4.231441   3.547831
    34  H    6.353047   9.428949   5.372747   6.569306   6.015702
    35  H    6.434174   9.024510   5.251841   6.408323   5.548900
    36  O    6.756744   9.386517   5.987221   6.126394   5.014582
    37  H    7.426632  10.121109   6.564085   6.914811   5.846031
    38  H    1.086601   4.280740   2.081507   2.077376   2.970190
    39  H    2.046119   4.632796   1.007344   3.200772   3.482790
    40  H    2.059622   3.554551   1.010443   2.956750   3.146637
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.865070   0.000000
    33  Cl   5.583801   7.030402   0.000000
    34  H    7.909006   9.618029   6.094828   0.000000
    35  H    7.728328   9.833008   4.568360   2.413331   0.000000
    36  O    6.859542  10.196469   4.973717   4.081893   2.650873
    37  H    7.729232  10.896841   5.589153   3.791484   2.398084
    38  H    3.511663   3.633588   5.202858   6.135382   6.618296
    39  H    5.042100   4.859250   3.988563   4.972880   5.204202
    40  H    4.758989   4.595443   2.878097   5.989125   5.578821
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.957500   0.000000
    38  H    6.994316   7.602820   0.000000
    39  H    6.293980   6.753849   2.199958   0.000000
    40  H    6.426597   7.003701   2.870483   1.611595   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.94D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.962171    0.119644   -0.675787
      2          6           0        3.637074   -1.263948   -0.840895
      3          6           0        5.093694   -1.235272   -0.384823
      4          1           0        5.621799   -0.367600   -0.771267
      5          1           0        5.604014   -2.117416   -0.754272
      6          1           0        5.185030   -1.258999    0.697806
      7          6           0        2.895647   -2.421104   -0.181565
      8          1           0        1.899063   -2.585841   -0.573978
      9          1           0        2.821743   -2.285202    0.894501
     10          1           0        3.453404   -3.335675   -0.354062
     11          6           0        2.727336    0.496991    0.772000
     12          8           0        1.609535    0.586024    1.237291
     13          7           0        1.664148    0.215781   -1.367296
     14          1           0        1.645316    1.051874   -1.932048
     15          1           0        1.545370   -0.556221   -2.005425
     16         29           0        0.067636    0.480159   -0.050354
     17          1           0       -3.929856   -0.500888   -1.897718
     18          1           0       -3.711236    1.590520   -0.514587
     19          1           0       -4.511017    0.763156    0.814520
     20          6           0       -4.403424    0.790378   -0.266463
     21          6           0       -3.960147   -0.563570   -0.812268
     22          1           0       -5.077653   -1.768538    0.613424
     23          6           0       -4.949580   -1.667513   -0.457524
     24          1           0       -4.628473   -2.625163   -0.856420
     25          8           0       -3.010207   -1.321552    1.860310
     26          6           0       -2.507165   -0.908412   -0.422528
     27          1           0       -5.367491    1.057572   -0.685164
     28          7           0       -1.515184   -0.121909   -1.182223
     29          6           0       -2.179413   -0.749289    1.043893
     30          8           0       -1.189655   -0.159967    1.431904
     31          1           0       -2.720609   -1.211173    2.770375
     32          1           0       -5.916696   -1.433664   -0.890831
     33         17           0       -0.376896    2.849162   -0.262695
     34          1           0        3.646446   -1.419752   -1.916787
     35          1           0        3.645238    0.849985   -1.096752
     36          8           0        3.743315    0.733313    1.549735
     37          1           0        4.587260    0.673187    1.101462
     38          1           0       -2.330073   -1.958495   -0.638549
     39          1           0       -1.260766   -0.620846   -2.019525
     40          1           0       -1.918827    0.751729   -1.490157
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5900218      0.1833382      0.1662975
 Leave Link  202 at Tue Aug  3 03:10:59 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2163.6221691162 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2752
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.26D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     161
 GePol: Fraction of low-weight points (<1% of avg)   =       5.85%
 GePol: Cavity surface area                          =    370.491 Ang**2
 GePol: Cavity volume                                =    401.027 Ang**3
 Leave Link  301 at Tue Aug  3 03:10:59 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.21D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   588   590   590   590   590 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Aug  3 03:11:01 2021, MaxMem=  4294967296 cpu:        34.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  3 03:11:02 2021, MaxMem=  4294967296 cpu:         3.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31621.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999966   -0.006573    0.000350   -0.004893 Ang=  -0.94 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.74793844459    
 Leave Link  401 at Tue Aug  3 03:11:08 2021, MaxMem=  4294967296 cpu:        96.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22720512.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.44D-15 for   2736.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.37D-15 for   1589     91.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.99D-15 for   2736.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.36D-13 for   2317   2292.
 E= -2905.07072430331    
 DIIS: error= 3.69D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.07072430331     IErMin= 1 ErrMin= 3.69D-03
 ErrMax= 3.69D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-02 BMatP= 6.64D-02
 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.69D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.445 Goal=   None    Shift=    0.000
 Gap=     0.446 Goal=   None    Shift=    0.000
 GapD=    0.445 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.53D-03 MaxDP=9.51D-01              OVMax= 2.48D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.00D-03    CP:  1.05D+00
 E= -2905.09431209173     Delta-E=       -0.023587788411 Rises=F Damp=F
 DIIS: error= 6.71D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09431209173     IErMin= 2 ErrMin= 6.71D-04
 ErrMax= 6.71D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-03 BMatP= 6.64D-02
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.71D-03
 Coeff-Com: -0.854D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.848D-01 0.108D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.19D-04 MaxDP=6.60D-02 DE=-2.36D-02 OVMax= 7.00D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.88D-04    CP:  1.06D+00  1.06D+00
 E= -2905.09496088246     Delta-E=       -0.000648790738 Rises=F Damp=F
 DIIS: error= 5.86D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09496088246     IErMin= 3 ErrMin= 5.86D-04
 ErrMax= 5.86D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-03 BMatP= 2.14D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.86D-03
 Coeff-Com: -0.647D-01 0.546D+00 0.519D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.643D-01 0.543D+00 0.522D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.14D-05 MaxDP=1.17D-02 DE=-6.49D-04 OVMax= 3.41D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.83D-05    CP:  1.06D+00  1.07D+00  9.21D-01
 E= -2905.09525631483     Delta-E=       -0.000295432371 Rises=F Damp=F
 DIIS: error= 1.53D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09525631483     IErMin= 4 ErrMin= 1.53D-04
 ErrMax= 1.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-05 BMatP= 1.65D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03
 Coeff-Com: -0.674D-02 0.552D-02 0.149D+00 0.852D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.673D-02 0.551D-02 0.149D+00 0.852D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.78D-05 MaxDP=8.15D-03 DE=-2.95D-04 OVMax= 2.79D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.87D-05    CP:  1.06D+00  1.06D+00  1.00D+00  1.03D+00
 E= -2905.09528976513     Delta-E=       -0.000033450297 Rises=F Damp=F
 DIIS: error= 1.41D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09528976513     IErMin= 5 ErrMin= 1.41D-04
 ErrMax= 1.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-05 BMatP= 8.01D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03
 Coeff-Com:  0.263D-02-0.481D-01 0.232D-01 0.416D+00 0.606D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.262D-02-0.480D-01 0.232D-01 0.415D+00 0.607D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.12D-05 MaxDP=4.88D-03 DE=-3.35D-05 OVMax= 1.90D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.27D-05    CP:  1.06D+00  1.06D+00  1.02D+00  1.13D+00  8.95D-01
 E= -2905.09530547948     Delta-E=       -0.000015714354 Rises=F Damp=F
 DIIS: error= 1.32D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09530547948     IErMin= 6 ErrMin= 1.32D-04
 ErrMax= 1.32D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 2.71D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03
 Coeff-Com:  0.181D-02-0.136D-01-0.208D-01-0.371D-01 0.158D+00 0.911D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.181D-02-0.136D-01-0.207D-01-0.370D-01 0.158D+00 0.911D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.16D-05 MaxDP=1.83D-03 DE=-1.57D-05 OVMax= 2.71D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.97D-06    CP:  1.06D+00  1.06D+00  1.03D+00  1.17D+00  9.72D-01
                    CP:  1.48D+00
 E= -2905.09532251330     Delta-E=       -0.000017033812 Rises=F Damp=F
 DIIS: error= 1.23D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09532251330     IErMin= 7 ErrMin= 1.23D-04
 ErrMax= 1.23D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-06 BMatP= 1.11D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03
 Coeff-Com: -0.107D-02 0.284D-01-0.254D-01-0.304D+00-0.355D+00 0.380D+00
 Coeff-Com:  0.128D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.107D-02 0.284D-01-0.254D-01-0.304D+00-0.355D+00 0.380D+00
 Coeff:      0.128D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.74D-05 MaxDP=1.99D-03 DE=-1.70D-05 OVMax= 4.79D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.93D-06    CP:  1.06D+00  1.06D+00  1.05D+00  1.22D+00  1.20D+00
                    CP:  2.25D+00  2.19D+00
 E= -2905.09534971647     Delta-E=       -0.000027203173 Rises=F Damp=F
 DIIS: error= 1.05D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09534971647     IErMin= 8 ErrMin= 1.05D-04
 ErrMax= 1.05D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-06 BMatP= 9.12D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03
 Coeff-Com: -0.361D-02 0.467D-01 0.634D-02-0.218D+00-0.541D+00-0.989D+00
 Coeff-Com:  0.111D+01 0.159D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.361D-02 0.466D-01 0.633D-02-0.218D+00-0.541D+00-0.988D+00
 Coeff:      0.111D+01 0.159D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.41D-05 MaxDP=3.90D-03 DE=-2.72D-05 OVMax= 9.91D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.73D-05    CP:  1.06D+00  1.06D+00  1.08D+00  1.32D+00  1.63D+00
                    CP:  3.00D+00  3.00D+00  2.70D+00
 E= -2905.09539252626     Delta-E=       -0.000042809794 Rises=F Damp=F
 DIIS: error= 6.75D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09539252626     IErMin= 9 ErrMin= 6.75D-05
 ErrMax= 6.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-06 BMatP= 7.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.705D-03-0.400D-02 0.249D-01 0.171D+00 0.724D-01-0.757D+00
 Coeff-Com: -0.674D+00 0.714D+00 0.145D+01
 Coeff:     -0.705D-03-0.400D-02 0.249D-01 0.171D+00 0.724D-01-0.757D+00
 Coeff:     -0.674D+00 0.714D+00 0.145D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.57D-05 MaxDP=3.20D-03 DE=-4.28D-05 OVMax= 1.04D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.65D-05    CP:  1.06D+00  1.06D+00  1.11D+00  1.36D+00  2.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.52D+00
 E= -2905.09541656428     Delta-E=       -0.000024038020 Rises=F Damp=F
 DIIS: error= 3.23D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09541656428     IErMin=10 ErrMin= 3.23D-05
 ErrMax= 3.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-07 BMatP= 3.11D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.908D-03-0.170D-01 0.823D-02 0.138D+00 0.197D+00 0.284D-01
 Coeff-Com: -0.631D+00-0.198D+00 0.534D+00 0.940D+00
 Coeff:      0.908D-03-0.170D-01 0.823D-02 0.138D+00 0.197D+00 0.284D-01
 Coeff:     -0.631D+00-0.198D+00 0.534D+00 0.940D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.30D-05 MaxDP=1.14D-03 DE=-2.40D-05 OVMax= 3.67D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.87D-06    CP:  1.06D+00  1.06D+00  1.12D+00  1.37D+00  2.20D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.39D+00
 E= -2905.09541981982     Delta-E=       -0.000003255534 Rises=F Damp=F
 DIIS: error= 2.56D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09541981982     IErMin=11 ErrMin= 2.56D-05
 ErrMax= 2.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-07 BMatP= 7.96D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-03 0.210D-03-0.347D-02-0.220D-01-0.146D-01 0.142D+00
 Coeff-Com:  0.389D-01-0.600D-01-0.271D+00 0.597D-01 0.113D+01
 Coeff:      0.116D-03 0.210D-03-0.347D-02-0.220D-01-0.146D-01 0.142D+00
 Coeff:      0.389D-01-0.600D-01-0.271D+00 0.597D-01 0.113D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.50D-06 MaxDP=5.30D-04 DE=-3.26D-06 OVMax= 1.09D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.97D-06    CP:  1.06D+00  1.06D+00  1.13D+00  1.36D+00  2.26D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.55D+00
 E= -2905.09542044929     Delta-E=       -0.000000629477 Rises=F Damp=F
 DIIS: error= 2.56D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09542044929     IErMin=11 ErrMin= 2.56D-05
 ErrMax= 2.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 2.60D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-03 0.430D-02-0.339D-02-0.395D-01-0.542D-01 0.453D-01
 Coeff-Com:  0.141D+00 0.479D-01-0.231D+00-0.199D+00 0.527D+00 0.761D+00
 Coeff:     -0.193D-03 0.430D-02-0.339D-02-0.395D-01-0.542D-01 0.453D-01
 Coeff:      0.141D+00 0.479D-01-0.231D+00-0.199D+00 0.527D+00 0.761D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.12D-06 MaxDP=3.79D-04 DE=-6.29D-07 OVMax= 4.48D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.07D-07    CP:  1.06D+00  1.06D+00  1.13D+00  1.36D+00  2.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.63D+00
                    CP:  1.75D+00  1.35D+00
 E= -2905.09542072711     Delta-E=       -0.000000277816 Rises=F Damp=F
 DIIS: error= 2.49D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09542072711     IErMin=13 ErrMin= 2.49D-05
 ErrMax= 2.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 1.69D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.339D-04-0.119D-03 0.768D-03 0.833D-02 0.989D-02-0.488D-01
 Coeff-Com: -0.121D-01 0.572D-02 0.973D-01-0.140D-01-0.395D+00-0.884D-02
 Coeff-Com:  0.136D+01
 Coeff:     -0.339D-04-0.119D-03 0.768D-03 0.833D-02 0.989D-02-0.488D-01
 Coeff:     -0.121D-01 0.572D-02 0.973D-01-0.140D-01-0.395D+00-0.884D-02
 Coeff:      0.136D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.85D-06 MaxDP=1.76D-04 DE=-2.78D-07 OVMax= 4.00D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.38D-07    CP:  1.06D+00  1.06D+00  1.13D+00  1.36D+00  2.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  1.93D+00  1.78D+00  1.94D+00
 E= -2905.09542104190     Delta-E=       -0.000000314791 Rises=F Damp=F
 DIIS: error= 2.15D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09542104190     IErMin=14 ErrMin= 2.15D-05
 ErrMax= 2.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-08 BMatP= 1.11D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.154D-03-0.346D-02 0.285D-02 0.308D-01 0.497D-01-0.420D-01
 Coeff-Com: -0.889D-01-0.648D-01 0.202D+00 0.176D+00-0.689D+00-0.934D+00
 Coeff-Com:  0.449D+00 0.191D+01
 Coeff:      0.154D-03-0.346D-02 0.285D-02 0.308D-01 0.497D-01-0.420D-01
 Coeff:     -0.889D-01-0.648D-01 0.202D+00 0.176D+00-0.689D+00-0.934D+00
 Coeff:      0.449D+00 0.191D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.23D-06 MaxDP=3.20D-04 DE=-3.15D-07 OVMax= 7.15D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.10D-06    CP:  1.06D+00  1.05D+00  1.13D+00  1.37D+00  2.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
                    CP:  2.29D+00  2.52D+00  3.00D+00  2.46D+00
 E= -2905.09542154823     Delta-E=       -0.000000506333 Rises=F Damp=F
 DIIS: error= 1.33D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09542154823     IErMin=15 ErrMin= 1.33D-05
 ErrMax= 1.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-08 BMatP= 8.32D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.943D-04-0.131D-02 0.749D-03 0.427D-02 0.126D-01 0.298D-01
 Coeff-Com: -0.216D-01-0.341D-01-0.327D-02 0.954D-01-0.812D-01-0.559D+00
 Coeff-Com: -0.961D+00 0.126D+01 0.126D+01
 Coeff:      0.943D-04-0.131D-02 0.749D-03 0.427D-02 0.126D-01 0.298D-01
 Coeff:     -0.216D-01-0.341D-01-0.327D-02 0.954D-01-0.812D-01-0.559D+00
 Coeff:     -0.961D+00 0.126D+01 0.126D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.42D-06 MaxDP=3.03D-04 DE=-5.06D-07 OVMax= 7.63D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.72D-06    CP:  1.06D+00  1.05D+00  1.13D+00  1.38D+00  2.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  2.67D+00  3.00D+00  3.00D+00  3.00D+00  2.31D+00
 E= -2905.09542181980     Delta-E=       -0.000000271565 Rises=F Damp=F
 DIIS: error= 3.77D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09542181980     IErMin=16 ErrMin= 3.77D-06
 ErrMax= 3.77D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-09 BMatP= 4.19D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.221D-04 0.677D-03-0.635D-03-0.753D-02-0.106D-01 0.186D-01
 Coeff-Com:  0.188D-01 0.692D-02-0.563D-01-0.254D-01 0.221D+00 0.181D+00
 Coeff-Com: -0.366D+00-0.346D+00 0.249D+00 0.112D+01
 Coeff:     -0.221D-04 0.677D-03-0.635D-03-0.753D-02-0.106D-01 0.186D-01
 Coeff:      0.188D-01 0.692D-02-0.563D-01-0.254D-01 0.221D+00 0.181D+00
 Coeff:     -0.366D+00-0.346D+00 0.249D+00 0.112D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.21D-06 MaxDP=1.57D-04 DE=-2.72D-07 OVMax= 2.53D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.49D-07    CP:  1.06D+00  1.05D+00  1.13D+00  1.38D+00  2.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  2.80D+00  3.00D+00  3.00D+00  3.00D+00  2.75D+00
                    CP:  1.37D+00
 E= -2905.09542184429     Delta-E=       -0.000000024493 Rises=F Damp=F
 DIIS: error= 6.53D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09542184429     IErMin=17 ErrMin= 6.53D-07
 ErrMax= 6.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 5.67D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-04 0.370D-03-0.339D-03-0.338D-02-0.439D-02 0.129D-02
 Coeff-Com:  0.155D-01-0.710D-03-0.191D-01-0.206D-01 0.106D+00 0.134D+00
 Coeff-Com: -0.353D-01-0.277D+00-0.565D-01 0.378D+00 0.782D+00
 Coeff:     -0.153D-04 0.370D-03-0.339D-03-0.338D-02-0.439D-02 0.129D-02
 Coeff:      0.155D-01-0.710D-03-0.191D-01-0.206D-01 0.106D+00 0.134D+00
 Coeff:     -0.353D-01-0.277D+00-0.565D-01 0.378D+00 0.782D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.16D-07 MaxDP=7.30D-05 DE=-2.45D-08 OVMax= 3.36D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.55D-07    CP:  1.06D+00  1.05D+00  1.13D+00  1.38D+00  2.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  2.84D+00  3.00D+00  3.00D+00  3.00D+00  2.83D+00
                    CP:  1.43D+00  1.23D+00
 E= -2905.09542184519     Delta-E=       -0.000000000899 Rises=F Damp=F
 DIIS: error= 2.42D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09542184519     IErMin=18 ErrMin= 2.42D-07
 ErrMax= 2.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-10 BMatP= 1.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-05-0.638D-04 0.772D-04 0.654D-03 0.153D-02-0.429D-02
 Coeff-Com:  0.311D-02-0.462D-02 0.785D-02 0.110D-02-0.316D-01-0.263D-01
 Coeff-Com:  0.666D-01 0.594D-01-0.553D-01-0.239D+00 0.615D-01 0.116D+01
 Coeff:      0.165D-05-0.638D-04 0.772D-04 0.654D-03 0.153D-02-0.429D-02
 Coeff:      0.311D-02-0.462D-02 0.785D-02 0.110D-02-0.316D-01-0.263D-01
 Coeff:      0.666D-01 0.594D-01-0.553D-01-0.239D+00 0.615D-01 0.116D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.04D-07 MaxDP=5.76D-05 DE=-8.99D-10 OVMax= 1.06D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.42D-08    CP:  1.06D+00  1.05D+00  1.13D+00  1.38D+00  2.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  2.86D+00  3.00D+00  3.00D+00  3.00D+00  2.85D+00
                    CP:  1.44D+00  1.39D+00  1.41D+00
 E= -2905.09542184546     Delta-E=       -0.000000000270 Rises=F Damp=F
 DIIS: error= 1.20D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.09542184546     IErMin=19 ErrMin= 1.20D-07
 ErrMax= 1.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-11 BMatP= 1.87D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-05-0.507D-04 0.592D-04 0.523D-03 0.677D-03-0.876D-03
 Coeff-Com: -0.170D-02-0.173D-04 0.363D-02 0.239D-02-0.204D-01-0.204D-01
 Coeff-Com:  0.198D-01 0.444D-01-0.656D-02-0.969D-01-0.614D-01 0.318D+00
 Coeff-Com:  0.819D+00
 Coeff:      0.166D-05-0.507D-04 0.592D-04 0.523D-03 0.677D-03-0.876D-03
 Coeff:     -0.170D-02-0.173D-04 0.363D-02 0.239D-02-0.204D-01-0.204D-01
 Coeff:      0.198D-01 0.444D-01-0.656D-02-0.969D-01-0.614D-01 0.318D+00
 Coeff:      0.819D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.68D-08 MaxDP=9.89D-06 DE=-2.70D-10 OVMax= 2.51D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.07D-08    CP:  1.06D+00  1.05D+00  1.13D+00  1.38D+00  2.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  2.86D+00  3.00D+00  3.00D+00  3.00D+00  2.84D+00
                    CP:  1.44D+00  1.40D+00  1.47D+00  1.18D+00
 E= -2905.09542184554     Delta-E=       -0.000000000082 Rises=F Damp=F
 DIIS: error= 1.14D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09542184554     IErMin=20 ErrMin= 1.14D-07
 ErrMax= 1.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-12 BMatP= 3.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.977D-07-0.475D-05 0.854D-05 0.769D-04-0.541D-04 0.410D-03
 Coeff-Com: -0.126D-02 0.993D-03-0.556D-04 0.615D-03-0.205D-02-0.240D-02
 Coeff-Com: -0.381D-02 0.446D-02 0.679D-02 0.895D-02-0.279D-01-0.893D-01
 Coeff-Com:  0.283D+00 0.821D+00
 Coeff:      0.977D-07-0.475D-05 0.854D-05 0.769D-04-0.541D-04 0.410D-03
 Coeff:     -0.126D-02 0.993D-03-0.556D-04 0.615D-03-0.205D-02-0.240D-02
 Coeff:     -0.381D-02 0.446D-02 0.679D-02 0.895D-02-0.279D-01-0.893D-01
 Coeff:      0.283D+00 0.821D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.56D-08 MaxDP=4.65D-06 DE=-8.19D-11 OVMax= 1.34D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.09542184529     Delta-E=        0.000000000255 Rises=F Damp=F
 DIIS: error= 1.07D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09542184554     IErMin=20 ErrMin= 1.07D-07
 ErrMax= 1.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 7.48D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-04-0.187D-04-0.140D-03-0.146D-03 0.208D-03 0.579D-03
 Coeff-Com: -0.161D-03-0.960D-03-0.692D-03 0.569D-02 0.564D-02-0.503D-02
 Coeff-Com: -0.126D-01 0.149D-02 0.268D-01 0.148D-01-0.970D-01-0.212D+00
 Coeff-Com:  0.786D-01 0.119D+01
 Coeff:      0.109D-04-0.187D-04-0.140D-03-0.146D-03 0.208D-03 0.579D-03
 Coeff:     -0.161D-03-0.960D-03-0.692D-03 0.569D-02 0.564D-02-0.503D-02
 Coeff:     -0.126D-01 0.149D-02 0.268D-01 0.148D-01-0.970D-01-0.212D+00
 Coeff:      0.786D-01 0.119D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.12D-08 MaxDP=4.75D-06 DE= 2.55D-10 OVMax= 1.69D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.71D-08    CP:  1.00D+00
 E= -2905.09542184544     Delta-E=       -0.000000000152 Rises=F Damp=F
 DIIS: error= 9.36D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.09542184554     IErMin=20 ErrMin= 9.36D-08
 ErrMax= 9.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-12 BMatP= 3.19D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-05-0.986D-05 0.373D-04-0.171D-03 0.341D-03-0.288D-03
 Coeff-Com:  0.929D-04-0.157D-03 0.401D-03 0.739D-03 0.208D-02-0.135D-02
 Coeff-Com: -0.309D-02-0.453D-02 0.998D-02 0.372D-01-0.846D-01-0.299D+00
 Coeff-Com: -0.117D+00 0.146D+01
 Coeff:     -0.155D-05-0.986D-05 0.373D-04-0.171D-03 0.341D-03-0.288D-03
 Coeff:      0.929D-04-0.157D-03 0.401D-03 0.739D-03 0.208D-02-0.135D-02
 Coeff:     -0.309D-02-0.453D-02 0.998D-02 0.372D-01-0.846D-01-0.299D+00
 Coeff:     -0.117D+00 0.146D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.78D-09 MaxDP=2.69D-06 DE=-1.52D-10 OVMax= 2.08D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.59D-09    CP:  1.00D+00  1.33D+00
 E= -2905.09542184553     Delta-E=       -0.000000000094 Rises=F Damp=F
 DIIS: error= 7.62D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.09542184554     IErMin=20 ErrMin= 7.62D-08
 ErrMax= 7.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-12 BMatP= 1.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.535D-05-0.156D-04 0.117D-04-0.947D-04 0.161D-03 0.136D-03
 Coeff-Com:  0.903D-04-0.237D-02-0.201D-02 0.290D-02 0.544D-02-0.178D-02
 Coeff-Com: -0.147D-01-0.442D-02 0.652D-01 0.114D+00-0.117D+00-0.856D+00
 Coeff-Com:  0.203D+00 0.161D+01
 Coeff:     -0.535D-05-0.156D-04 0.117D-04-0.947D-04 0.161D-03 0.136D-03
 Coeff:      0.903D-04-0.237D-02-0.201D-02 0.290D-02 0.544D-02-0.178D-02
 Coeff:     -0.147D-01-0.442D-02 0.652D-01 0.114D+00-0.117D+00-0.856D+00
 Coeff:      0.203D+00 0.161D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.33D-08 MaxDP=3.29D-06 DE=-9.37D-11 OVMax= 2.99D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.67D-09    CP:  1.00D+00  1.51D+00  2.12D+00
 E= -2905.09542184546     Delta-E=        0.000000000072 Rises=F Damp=F
 DIIS: error= 5.11D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2905.09542184554     IErMin=20 ErrMin= 5.11D-08
 ErrMax= 5.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-13 BMatP= 1.23D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.216D-04 0.169D-03-0.211D-03 0.165D-03-0.130D-03 0.169D-03
 Coeff-Com: -0.582D-03-0.121D-02-0.147D-02 0.277D-02 0.222D-02-0.556D-03
 Coeff-Com: -0.910D-02-0.126D-01 0.865D-01 0.201D+00-0.597D-01-0.114D+01
 Coeff-Com:  0.316D+00 0.161D+01
 Coeff:     -0.216D-04 0.169D-03-0.211D-03 0.165D-03-0.130D-03 0.169D-03
 Coeff:     -0.582D-03-0.121D-02-0.147D-02 0.277D-02 0.222D-02-0.556D-03
 Coeff:     -0.910D-02-0.126D-01 0.865D-01 0.201D+00-0.597D-01-0.114D+01
 Coeff:      0.316D+00 0.161D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.07D-08 MaxDP=1.53D-06 DE= 7.19D-11 OVMax= 3.32D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.68D-09    CP:  1.00D+00  1.58D+00  3.00D+00  1.85D+00
 E= -2905.09542184546     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 2.33D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2905.09542184554     IErMin=20 ErrMin= 2.33D-08
 ErrMax= 2.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-13 BMatP= 6.20D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.179D-04 0.169D-04-0.470D-04-0.102D-03-0.327D-04 0.129D-02
 Coeff-Com:  0.107D-02-0.179D-02-0.280D-02 0.115D-02 0.804D-02 0.107D-02
 Coeff-Com: -0.369D-01-0.404D-01 0.104D+00 0.412D+00-0.361D+00-0.690D+00
 Coeff-Com:  0.367D+00 0.124D+01
 Coeff:      0.179D-04 0.169D-04-0.470D-04-0.102D-03-0.327D-04 0.129D-02
 Coeff:      0.107D-02-0.179D-02-0.280D-02 0.115D-02 0.804D-02 0.107D-02
 Coeff:     -0.369D-01-0.404D-01 0.104D+00 0.412D+00-0.361D+00-0.690D+00
 Coeff:      0.367D+00 0.124D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.47D-09 MaxDP=8.45D-07 DE= 2.73D-12 OVMax= 1.81D-06

 Error on total polarization charges =  0.01693
 SCF Done:  E(UBHandHLYP) =  -2905.09542185     A.U. after   25 cycles
            NFock= 25  Conv=0.55D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.900667306133D+03 PE=-1.120119487005D+04 EE= 3.231809972956D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Aug  3 03:23:25 2021, MaxMem=  4294967296 cpu:     11725.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10039966D+03


 **** Warning!!: The largest beta MO coefficient is  0.99999829D+02

 Leave Link  801 at Tue Aug  3 03:23:25 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Aug  3 03:23:29 2021, MaxMem=  4294967296 cpu:        52.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  3 03:23:29 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     276
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  3 03:37:59 2021, MaxMem=  4294967296 cpu:     13900.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.59D+02 1.62D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.14D+01 4.64D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.17D-01 1.06D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.62D-03 4.55D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.99D-05 6.54D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 4.85D-07 3.84D-05.
    110 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.35D-09 3.45D-06.
     39 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.49D-11 4.65D-07.
      4 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.99D-13 2.73D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.14D-14 8.41D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.42D-16 1.40D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   877 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.56 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  3 05:01:12 2021, MaxMem=  4294967296 cpu:     79866.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     276
 Leave Link  701 at Tue Aug  3 05:01:32 2021, MaxMem=  4294967296 cpu:       309.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  3 05:01:32 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  3 05:11:28 2021, MaxMem=  4294967296 cpu:      9522.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.82449009D+00-4.79858446D+00-2.66225735D+00
 Polarizability= 2.43392919D+02 4.63261043D+00 2.07582810D+02
                 3.48598780D-01 9.80342447D-01 1.98699078D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000315184    0.000040918    0.000248527
      2        6           0.000344231    0.000156508   -0.000486534
      3        6           0.000305519   -0.000165347   -0.000459100
      4        1           0.000407817   -0.000469522    0.000012277
      5        1           0.000025515    0.000069150   -0.000022045
      6        1           0.000315791   -0.000388708    0.000033718
      7        6           0.000322091   -0.000516399    0.000613359
      8        1          -0.001472102    0.002719214   -0.000766998
      9        1          -0.000251315   -0.000109565    0.000024363
     10        1           0.000025103    0.000006158    0.000288765
     11        6          -0.000122222    0.000032224    0.000282801
     12        8           0.000064193    0.000237455   -0.000043865
     13        7          -0.000366817   -0.000106007   -0.000450428
     14        1           0.000057447   -0.000504534   -0.000589961
     15        1           0.000038700    0.000213175    0.000666843
     16       29           0.002324692   -0.001799394    0.000229530
     17        1           0.000029465    0.000123288   -0.000004365
     18        1          -0.000130535   -0.000015942   -0.000091452
     19        1          -0.000036495    0.000015386   -0.000063059
     20        6          -0.000075541    0.000125851   -0.000088018
     21        6          -0.000002172    0.000213381   -0.000054636
     22        1           0.000025532    0.000011268    0.000042966
     23        6           0.000035980   -0.000023936   -0.000014293
     24        1          -0.000052389   -0.000082944    0.000049197
     25        8           0.000113004    0.000019545   -0.000036772
     26        6           0.000086297   -0.000249442    0.000004987
     27        1          -0.000051037   -0.000061365   -0.000031395
     28        7          -0.000038507    0.000007739    0.000332582
     29        6           0.000038393   -0.000094126    0.000112954
     30        8          -0.000392935   -0.000336753   -0.000315720
     31        1          -0.000031814    0.000114206   -0.000003467
     32        1           0.000017827    0.000011822    0.000029659
     33       17           0.000270117    0.000099895    0.000085923
     34        1          -0.000317825   -0.000140315   -0.000077061
     35        1          -0.000542519    0.000999994    0.000378695
     36        8          -0.000392936    0.000106534    0.000050271
     37        1          -0.000372541    0.000327745    0.000061049
     38        1          -0.000068069    0.000182288    0.000051188
     39        1           0.000395898   -0.000618372   -0.000232174
     40        1          -0.000210661   -0.000151074    0.000231686
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002719214 RMS     0.000469510
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  3 05:11:28 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.005810616 RMS     0.000898456
 Search for a local minimum.
 Step number   5 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .89846D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0 -1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.93872.
 Iteration  1 RMS(Cart)=  0.09197891 RMS(Int)=  0.00252888
 Iteration  2 RMS(Cart)=  0.00540816 RMS(Int)=  0.00001962
 Iteration  3 RMS(Cart)=  0.00001285 RMS(Int)=  0.00001794
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001794
 ITry= 1 IFail=0 DXMaxC= 4.96D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92577  -0.00103  -0.00006   0.00000  -0.00006   2.92571
    R2        2.86194   0.00021  -0.00131   0.00000  -0.00137   2.86057
    R3        2.78521  -0.00135  -0.00005   0.00000  -0.00006   2.78515
    R4        2.05032   0.00016   0.00022   0.00000   0.00022   2.05054
    R5        2.88489   0.00084  -0.00331   0.00000  -0.00331   2.88158
    R6        2.88048  -0.00079   0.00027   0.00000   0.00027   2.88075
    R7        2.05442   0.00010   0.00028   0.00000   0.00028   2.05470
    R8        2.05372  -0.00018  -0.00044   0.00000  -0.00044   2.05328
    R9        2.04850  -0.00003   0.00026   0.00000   0.00026   2.04875
   R10        2.05363   0.00005  -0.00029   0.00000  -0.00029   2.05334
   R11        2.04781   0.00120   0.00272   0.00000   0.00272   2.05053
   R12        2.05438   0.00002  -0.00031   0.00000  -0.00031   2.05407
   R13        2.05041  -0.00003  -0.00084   0.00000  -0.00084   2.04957
   R14        2.29421  -0.00067  -0.00042   0.00000  -0.00045   2.29376
   R15        2.45878  -0.00045  -0.00069   0.00000  -0.00069   2.45808
   R16        3.80145  -0.00030   0.00658   0.00000   0.00660   3.80805
   R17        1.90699  -0.00007   0.00054   0.00000   0.00054   1.90752
   R18        1.90600  -0.00057  -0.00062   0.00000  -0.00062   1.90539
   R19        3.94273  -0.00131  -0.02766   0.00000  -0.02762   3.91511
   R20        3.84917  -0.00003   0.01764   0.00000   0.01762   3.86679
   R21        3.86708   0.00004  -0.02640   0.00000  -0.02642   3.84066
   R22        4.57254   0.00004   0.01867   0.00000   0.01867   4.59121
   R23        2.05542   0.00001  -0.00005   0.00000  -0.00005   2.05537
   R24        2.05357  -0.00006  -0.00021   0.00000  -0.00021   2.05336
   R25        2.05350  -0.00006   0.00010   0.00000   0.00010   2.05360
   R26        2.88304   0.00009  -0.00024   0.00000  -0.00024   2.88280
   R27        2.04940   0.00004   0.00003   0.00000   0.00003   2.04943
   R28        2.88052   0.00005   0.00003   0.00000   0.00003   2.88055
   R29        2.91653   0.00037   0.00024   0.00000   0.00024   2.91677
   R30        2.04714   0.00004   0.00000   0.00000   0.00000   2.04714
   R31        2.05218   0.00003   0.00002   0.00000   0.00002   2.05220
   R32        2.05081  -0.00002  -0.00003   0.00000  -0.00003   2.05078
   R33        2.45245  -0.00014  -0.00117   0.00000  -0.00117   2.45129
   R34        1.81676   0.00001   0.00017   0.00000   0.00017   1.81693
   R35        2.78999  -0.00009   0.00016   0.00000   0.00017   2.79016
   R36        2.85538   0.00010  -0.00139   0.00000  -0.00136   2.85403
   R37        2.05338  -0.00020  -0.00010   0.00000  -0.00010   2.05328
   R38        1.90360   0.00061   0.00024   0.00000   0.00024   1.90385
   R39        1.90946  -0.00012  -0.00036   0.00000  -0.00036   1.90910
   R40        2.29699  -0.00008   0.00090   0.00000   0.00092   2.29790
   R41        1.80941  -0.00038  -0.00013   0.00000  -0.00013   1.80928
    A1        1.97382   0.00150  -0.01027   0.00000  -0.01024   1.96358
    A2        1.97378  -0.00481  -0.02500   0.00000  -0.02500   1.94878
    A3        1.86057   0.00233   0.02057   0.00000   0.02056   1.88113
    A4        1.87099   0.00136   0.00048   0.00000   0.00050   1.87150
    A5        1.87634  -0.00102   0.00757   0.00000   0.00757   1.88391
    A6        1.90552   0.00077   0.00833   0.00000   0.00832   1.91384
    A7        1.94688   0.00440   0.01493   0.00000   0.01493   1.96181
    A8        2.00452  -0.00581  -0.02406   0.00000  -0.02406   1.98046
    A9        1.81045   0.00035   0.00002   0.00000   0.00003   1.81048
   A10        1.92745   0.00158   0.00839   0.00000   0.00838   1.93583
   A11        1.86515  -0.00147   0.00405   0.00000   0.00405   1.86920
   A12        1.90019   0.00101  -0.00281   0.00000  -0.00280   1.89738
   A13        1.95241   0.00067   0.00093   0.00000   0.00093   1.95334
   A14        1.90930  -0.00026  -0.00196   0.00000  -0.00196   1.90734
   A15        1.95778   0.00036  -0.00055   0.00000  -0.00055   1.95723
   A16        1.87523  -0.00036  -0.00085   0.00000  -0.00085   1.87438
   A17        1.90798  -0.00024  -0.00133   0.00000  -0.00133   1.90665
   A18        1.85688  -0.00024   0.00389   0.00000   0.00389   1.86077
   A19        1.98898  -0.00357  -0.01471   0.00000  -0.01471   1.97427
   A20        1.94584   0.00073   0.00007   0.00000   0.00007   1.94591
   A21        1.89767   0.00102   0.00857   0.00000   0.00857   1.90624
   A22        1.89117   0.00068  -0.00226   0.00000  -0.00226   1.88891
   A23        1.86193   0.00163   0.00777   0.00000   0.00776   1.86969
   A24        1.87305  -0.00030   0.00168   0.00000   0.00168   1.87474
   A25        2.12636  -0.00093  -0.00303   0.00000  -0.00304   2.12332
   A26        2.08932   0.00122   0.00091   0.00000   0.00091   2.09023
   A27        2.06751  -0.00029   0.00205   0.00000   0.00205   2.06956
   A28        2.04490  -0.00008  -0.01061   0.00000  -0.01053   2.03437
   A29        1.91033   0.00045   0.00858   0.00000   0.00857   1.91890
   A30        1.92904   0.00009  -0.01028   0.00000  -0.01032   1.91872
   A31        1.96711  -0.00085  -0.00634   0.00000  -0.00625   1.96086
   A32        1.85239  -0.00025  -0.00132   0.00000  -0.00131   1.85109
   A33        1.80696   0.00054   0.00431   0.00000   0.00429   1.81126
   A34        1.98911   0.00011   0.00682   0.00000   0.00679   1.99590
   A35        1.39406   0.00058   0.00662   0.00000   0.00656   1.40063
   A36        2.88346  -0.00038  -0.02883   0.00000  -0.02882   2.85463
   A37        1.59455  -0.00019  -0.00222   0.00000  -0.00238   1.59217
   A38        1.71678  -0.00027   0.01327   0.00000   0.01325   1.73003
   A39        1.77870  -0.00035   0.00177   0.00000   0.00180   1.78050
   A40        2.66313   0.00065   0.07325   0.00000   0.07326   2.73639
   A41        1.78160  -0.00069  -0.04738   0.00000  -0.04739   1.73421
   A42        1.40261  -0.00005   0.00046   0.00000   0.00051   1.40312
   A43        1.66882   0.00061   0.01672   0.00000   0.01673   1.68554
   A44        1.83066   0.00007  -0.02751   0.00000  -0.02752   1.80314
   A45        1.88457   0.00001  -0.00042   0.00000  -0.00042   1.88414
   A46        1.96783   0.00005  -0.00013   0.00000  -0.00013   1.96770
   A47        1.87200  -0.00001   0.00088   0.00000   0.00088   1.87288
   A48        1.94166   0.00008   0.00010   0.00000   0.00010   1.94176
   A49        1.87781   0.00000   0.00005   0.00000   0.00005   1.87786
   A50        1.91645  -0.00013  -0.00043   0.00000  -0.00043   1.91602
   A51        1.89017  -0.00022   0.00011   0.00000   0.00011   1.89027
   A52        1.86718   0.00023   0.00062   0.00000   0.00062   1.86779
   A53        1.81179  -0.00008  -0.00141   0.00000  -0.00141   1.81038
   A54        1.95074  -0.00020  -0.00017   0.00000  -0.00017   1.95057
   A55        1.96220   0.00059   0.00043   0.00000   0.00043   1.96263
   A56        1.97198  -0.00032   0.00034   0.00000   0.00034   1.97232
   A57        1.95449  -0.00009  -0.00028   0.00000  -0.00028   1.95421
   A58        1.94039   0.00017   0.00078   0.00000   0.00078   1.94117
   A59        1.90654  -0.00003  -0.00018   0.00000  -0.00018   1.90636
   A60        1.89215  -0.00004  -0.00020   0.00000  -0.00020   1.89195
   A61        1.88542   0.00002  -0.00024   0.00000  -0.00024   1.88518
   A62        1.88269  -0.00003   0.00011   0.00000   0.00011   1.88280
   A63        1.93055  -0.00007   0.00005   0.00000   0.00005   1.93059
   A64        1.96446  -0.00025  -0.00108   0.00000  -0.00109   1.96337
   A65        2.01059   0.00033  -0.00004   0.00000  -0.00004   2.01055
   A66        1.89564  -0.00005  -0.00149   0.00000  -0.00148   1.89415
   A67        1.87291  -0.00009  -0.00042   0.00000  -0.00040   1.87251
   A68        1.87865   0.00021   0.00247   0.00000   0.00247   1.88112
   A69        1.83315  -0.00013   0.00091   0.00000   0.00090   1.83406
   A70        1.97539   0.00012  -0.00151   0.00000  -0.00153   1.97385
   A71        1.99547  -0.00023   0.00013   0.00000   0.00014   1.99561
   A72        1.79692   0.00015   0.00503   0.00000   0.00503   1.80195
   A73        1.91085   0.00018  -0.00291   0.00000  -0.00291   1.90795
   A74        1.92730  -0.00040  -0.00134   0.00000  -0.00134   1.92597
   A75        1.85024   0.00015   0.00120   0.00000   0.00120   1.85144
   A76        2.01001   0.00010   0.00259   0.00000   0.00258   2.01259
   A77        2.13441  -0.00013  -0.00184   0.00000  -0.00185   2.13256
   A78        2.13824   0.00003  -0.00073   0.00000  -0.00071   2.13753
   A79        2.00505   0.00004   0.01031   0.00000   0.01028   2.01532
   A80        1.97903  -0.00008   0.00142   0.00000   0.00142   1.98045
    D1       -1.22950  -0.00074   0.01335   0.00000   0.01334  -1.21616
    D2        0.98050   0.00042   0.01759   0.00000   0.01759   0.99809
    D3        3.05210  -0.00120   0.00175   0.00000   0.00174   3.05384
    D4        2.92285   0.00000   0.03881   0.00000   0.03882   2.96166
    D5       -1.15033   0.00117   0.04305   0.00000   0.04307  -1.10726
    D6        0.92126  -0.00046   0.02721   0.00000   0.02722   0.94848
    D7        0.82873   0.00034   0.02999   0.00000   0.02998   0.85871
    D8        3.03874   0.00151   0.03423   0.00000   0.03423   3.07297
    D9       -1.17285  -0.00012   0.01838   0.00000   0.01838  -1.15447
   D10       -1.96603   0.00360   0.08561   0.00000   0.08560  -1.88043
   D11        1.17410   0.00328   0.07378   0.00000   0.07378   1.24788
   D12        0.22136  -0.00054   0.04745   0.00000   0.04744   0.26880
   D13       -2.92170  -0.00087   0.03561   0.00000   0.03562  -2.88608
   D14        2.26815   0.00053   0.06137   0.00000   0.06136   2.32951
   D15       -0.87491   0.00021   0.04954   0.00000   0.04953  -0.82537
   D16       -2.27000  -0.00006  -0.08526   0.00000  -0.08526  -2.35526
   D17       -0.23587  -0.00004  -0.08780   0.00000  -0.08781  -0.32368
   D18        2.01246  -0.00051  -0.09220   0.00000  -0.09221   1.92025
   D19        1.82577   0.00029  -0.05618   0.00000  -0.05617   1.76960
   D20       -2.42328   0.00031  -0.05872   0.00000  -0.05872  -2.48201
   D21       -0.17495  -0.00016  -0.06311   0.00000  -0.06312  -0.23807
   D22       -0.20181   0.00036  -0.06975   0.00000  -0.06974  -0.27155
   D23        1.83233   0.00038  -0.07229   0.00000  -0.07230   1.76003
   D24       -2.20253  -0.00009  -0.07668   0.00000  -0.07669  -2.27922
   D25       -0.80142  -0.00178  -0.02785   0.00000  -0.02785  -0.82927
   D26       -2.87710  -0.00158  -0.02608   0.00000  -0.02608  -2.90318
   D27        1.34992  -0.00133  -0.02931   0.00000  -0.02931   1.32061
   D28       -3.05287   0.00120  -0.01435   0.00000  -0.01435  -3.06722
   D29        1.15464   0.00140  -0.01259   0.00000  -0.01258   1.14206
   D30       -0.90153   0.00165  -0.01581   0.00000  -0.01581  -0.91734
   D31        1.16608  -0.00001  -0.01800   0.00000  -0.01800   1.14808
   D32       -0.90959   0.00019  -0.01624   0.00000  -0.01624  -0.92583
   D33       -2.96576   0.00044  -0.01946   0.00000  -0.01946  -2.98522
   D34        1.07144  -0.00255  -0.06730   0.00000  -0.06730   1.00413
   D35       -1.07612  -0.00132  -0.05339   0.00000  -0.05340  -1.12951
   D36       -3.13764  -0.00203  -0.06093   0.00000  -0.06094   3.08461
   D37       -2.99181   0.00011  -0.05942   0.00000  -0.05942  -3.05123
   D38        1.14382   0.00133  -0.04551   0.00000  -0.04551   1.09831
   D39       -0.91771   0.00063  -0.05305   0.00000  -0.05305  -0.97076
   D40       -0.94914  -0.00016  -0.05134   0.00000  -0.05134  -1.00048
   D41       -3.09669   0.00106  -0.03743   0.00000  -0.03743  -3.13412
   D42        1.12497   0.00036  -0.04497   0.00000  -0.04497   1.08000
   D43       -0.15384   0.00113  -0.00466   0.00000  -0.00465  -0.15849
   D44        2.98920   0.00145   0.00703   0.00000   0.00704   2.99623
   D45        0.03740   0.00041   0.02674   0.00000   0.02674   0.06414
   D46       -3.10561   0.00010   0.01527   0.00000   0.01527  -3.09033
   D47        0.02895  -0.00076  -0.02636   0.00000  -0.02637   0.00258
   D48        1.74519  -0.00005  -0.00709   0.00000  -0.00707   1.73812
   D49        2.71441  -0.00018   0.05071   0.00000   0.05076   2.76516
   D50       -1.73157  -0.00016   0.02329   0.00000   0.02330  -1.70827
   D51        0.09461   0.00040   0.05059   0.00000   0.05061   0.14522
   D52       -2.78588   0.00073   0.07897   0.00000   0.07899  -2.70689
   D53       -1.17992   0.00014   0.10724   0.00000   0.10722  -1.07270
   D54        1.77854   0.00034   0.07259   0.00000   0.07261   1.85115
   D55       -1.96780  -0.00005   0.04093   0.00000   0.04093  -1.92686
   D56        1.43490   0.00029   0.06931   0.00000   0.06932   1.50422
   D57        3.04086  -0.00031   0.09758   0.00000   0.09754   3.13840
   D58       -0.28386  -0.00010   0.06293   0.00000   0.06294  -0.22093
   D59        2.31139  -0.00013   0.03663   0.00000   0.03665   2.34804
   D60       -0.56910   0.00021   0.06501   0.00000   0.06504  -0.50407
   D61        1.03686  -0.00038   0.09328   0.00000   0.09326   1.13012
   D62       -2.28787  -0.00018   0.05864   0.00000   0.05865  -2.22921
   D63        0.77937   0.00005   0.09107   0.00000   0.09107   0.87044
   D64       -1.42477  -0.00011   0.09635   0.00000   0.09634  -1.32843
   D65        2.86006  -0.00027   0.09182   0.00000   0.09181   2.95187
   D66        2.44542   0.00082   0.10551   0.00000   0.10552   2.55095
   D67        0.24129   0.00066   0.11078   0.00000   0.11079   0.35208
   D68       -1.75707   0.00049   0.10625   0.00000   0.10626  -1.65081
   D69       -0.21059   0.00017   0.03038   0.00000   0.03038  -0.18021
   D70       -2.41473   0.00001   0.03566   0.00000   0.03565  -2.37907
   D71        1.87010  -0.00016   0.03113   0.00000   0.03112   1.90123
   D72       -2.02910   0.00019   0.06081   0.00000   0.06082  -1.96828
   D73        2.04995   0.00003   0.06609   0.00000   0.06609   2.11604
   D74        0.05159  -0.00013   0.06156   0.00000   0.06156   0.11316
   D75       -2.76683   0.00000   0.00704   0.00000   0.00700  -2.75983
   D76       -1.53888   0.00050  -0.03986   0.00000  -0.03980  -1.57868
   D77        0.15964  -0.00029  -0.02607   0.00000  -0.02607   0.13357
   D78        1.78804   0.00033  -0.00433   0.00000  -0.00431   1.78373
   D79       -1.08420   0.00006  -0.00402   0.00000  -0.00402  -1.08821
   D80       -3.13671   0.00003  -0.00474   0.00000  -0.00474  -3.14144
   D81        0.90732   0.00015  -0.00542   0.00000  -0.00542   0.90190
   D82        3.07883  -0.00004  -0.00344   0.00000  -0.00344   3.07538
   D83        1.02632  -0.00007  -0.00416   0.00000  -0.00416   1.02215
   D84       -1.21284   0.00005  -0.00485   0.00000  -0.00485  -1.21769
   D85        1.00204  -0.00001  -0.00329   0.00000  -0.00329   0.99875
   D86       -1.05047  -0.00003  -0.00401   0.00000  -0.00401  -1.05448
   D87        2.99355   0.00009  -0.00469   0.00000  -0.00469   2.98886
   D88       -3.09524   0.00005   0.00222   0.00000   0.00222  -3.09301
   D89        1.06834   0.00005   0.00212   0.00000   0.00212   1.07046
   D90       -1.00737   0.00000   0.00162   0.00000   0.00162  -1.00575
   D91       -1.02897  -0.00019   0.00264   0.00000   0.00264  -1.02634
   D92        3.13460  -0.00019   0.00253   0.00000   0.00253   3.13713
   D93        1.05889  -0.00024   0.00204   0.00000   0.00204   1.06093
   D94        1.20498   0.00018   0.00337   0.00000   0.00337   1.20835
   D95       -0.91464   0.00018   0.00327   0.00000   0.00327  -0.91137
   D96       -2.99034   0.00012   0.00277   0.00000   0.00277  -2.98757
   D97        0.75283   0.00011   0.01258   0.00000   0.01257   0.76540
   D98        2.90778   0.00004   0.01107   0.00000   0.01108   2.91886
   D99       -1.32559   0.00004   0.01115   0.00000   0.01115  -1.31444
   D100      -1.28607   0.00013   0.01307   0.00000   0.01306  -1.27301
   D101       0.86889   0.00006   0.01156   0.00000   0.01157   0.88045
   D102       2.91870   0.00006   0.01164   0.00000   0.01164   2.93034
   D103       2.76916   0.00018   0.01265   0.00000   0.01264   2.78180
   D104      -1.35907   0.00012   0.01114   0.00000   0.01114  -1.34793
   D105       0.69075   0.00012   0.01122   0.00000   0.01122   0.70197
   D106       3.10010   0.00007   0.00511   0.00000   0.00510   3.10520
   D107      -0.00748   0.00014   0.00421   0.00000   0.00422  -0.00326
   D108       2.45180   0.00011  -0.03112   0.00000  -0.03112   2.42068
   D109      -1.58297   0.00005  -0.03457   0.00000  -0.03457  -1.61754
   D110       0.44785   0.00011  -0.03560   0.00000  -0.03560   0.41225
   D111       0.22200  -0.00007  -0.02997   0.00000  -0.02998   0.19201
   D112       2.47041  -0.00013  -0.03343   0.00000  -0.03343   2.43698
   D113      -1.78195  -0.00007  -0.03446   0.00000  -0.03446  -1.81641
   D114      -1.74309   0.00003  -0.03198   0.00000  -0.03199  -1.77509
   D115       0.50532  -0.00003  -0.03543   0.00000  -0.03544   0.46988
   D116       2.53614   0.00003  -0.03647   0.00000  -0.03647   2.49967
   D117       0.87280   0.00006   0.00875   0.00000   0.00875   0.88154
   D118      -2.30290  -0.00001   0.00962   0.00000   0.00961  -2.29328
   D119       3.07548  -0.00011   0.00695   0.00000   0.00694   3.08243
   D120      -0.10021  -0.00018   0.00782   0.00000   0.00781  -0.09240
   D121      -1.21190   0.00003   0.00999   0.00000   0.00999  -1.20191
   D122       1.89559  -0.00004   0.01087   0.00000   0.01086   1.90645
   D123       3.03055   0.00027   0.01763   0.00000   0.01762   3.04817
   D124      -0.07453   0.00034   0.01661   0.00000   0.01661  -0.05792
         Item               Value     Threshold  Converged?
 Maximum Force            0.005811     0.000450     NO 
 RMS     Force            0.000898     0.000300     NO 
 Maximum Displacement     0.496002     0.001800     NO 
 RMS     Displacement     0.093333     0.001200     NO 
 Predicted change in Energy=-4.401508D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  3 05:11:37 2021, MaxMem=  4294967296 cpu:       140.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.005655    0.235311   -0.674537
      2          6           0        3.603476   -1.184520   -0.828399
      3          6           0        5.041674   -1.266870   -0.328372
      4          1           0        5.650676   -0.451426   -0.708835
      5          1           0        5.488039   -2.192844   -0.672931
      6          1           0        5.097888   -1.279771    0.756678
      7          6           0        2.745266   -2.276130   -0.199317
      8          1           0        1.736223   -2.307070   -0.597196
      9          1           0        2.681883   -2.160653    0.879638
     10          1           0        3.196061   -3.242704   -0.396397
     11          6           0        2.765840    0.609313    0.772545
     12          8           0        1.646329    0.670581    1.237583
     13          7           0        1.716459    0.361768   -1.377515
     14          1           0        1.691833    1.225801   -1.898826
     15          1           0        1.621633   -0.376902   -2.057236
     16         29           0        0.118829    0.529221   -0.069139
     17          1           0       -3.846248   -0.562363   -1.931675
     18          1           0       -3.599641    1.617938   -0.696110
     19          1           0       -4.439088    0.904728    0.673651
     20          6           0       -4.313609    0.852492   -0.404532
     21          6           0       -3.891895   -0.545808   -0.845107
     22          1           0       -5.053458   -1.619765    0.648199
     23          6           0       -4.908462   -1.601188   -0.425194
     24          1           0       -4.602017   -2.592112   -0.746915
     25          8           0       -2.986253   -1.160997    1.884945
     26          6           0       -2.450875   -0.890517   -0.412681
     27          1           0       -5.264783    1.108919   -0.858050
     28          7           0       -1.435457   -0.166882   -1.203440
     29          6           0       -2.141498   -0.647024    1.045386
     30          8           0       -1.151422   -0.042884    1.410647
     31          1           0       -2.708278   -0.993773    2.790047
     32          1           0       -5.864484   -1.381107   -0.889207
     33         17           0       -0.372032    2.892624   -0.345102
     34          1           0        3.629867   -1.338261   -1.904452
     35          1           0        3.717960    0.941427   -1.088619
     36          8           0        3.777501    0.859423    1.550984
     37          1           0        4.621445    0.834027    1.099561
     38          1           0       -2.290938   -1.954840   -0.561756
     39          1           0       -1.155822   -0.735318   -1.986821
     40          1           0       -1.830930    0.675722   -1.596160
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548220   0.000000
     3  C    2.553772   1.524868   0.000000
     4  H    2.732933   2.177786   1.086547   0.000000
     5  H    3.472488   2.143004   1.084154   1.749365   0.000000
     6  H    2.953183   2.180552   1.086581   1.771852   1.740605
     7  C    2.569235   1.524428   2.511723   3.468510   2.784610
     8  H    2.842734   2.190937   3.475671   4.333454   3.754318
     9  H    2.874184   2.172455   2.797633   3.776035   3.207183
    10  H    3.494310   2.142133   2.704596   3.730146   2.536108
    11  C    1.513749   2.546074   3.148254   3.412028   4.165556
    12  O    2.386091   3.397073   4.211211   4.591540   5.158295
    13  N    1.473837   2.500674   3.848405   4.072651   4.609479
    14  H    2.050873   3.257275   4.461073   4.461122   5.253678
    15  H    2.049921   2.467791   3.934171   4.249345   4.490328
    16  Cu   2.964229   3.956785   5.246670   5.654398   6.050010
    17  H    7.011794   7.556632   9.058812   9.575971   9.558861
    18  H    6.748485   7.730211   9.117548   9.478966   9.854366
    19  H    7.595389   8.444167   9.777768  10.273936  10.485995
    20  C    7.350200   8.185922   9.592644  10.053845  10.267347
    21  C    6.943733   7.522554   8.977506   9.544011   9.524996
    22  H    8.374977   8.792741  10.148395  10.852883  10.639407
    23  C    8.128231   8.531663   9.956222  10.625338  10.416270
    24  H    8.116417   8.325748   9.743317  10.473859  10.098224
    25  O    6.663601   7.126522   8.328121   9.045868   8.911850
    26  C    5.577613   6.075724   7.502469   8.118845   8.049233
    27  H    8.318474   9.160063  10.589995  11.027429  11.249848
    28  N    4.490542   5.154327   6.627891   7.109071   7.233309
    29  C    5.498166   6.066687   7.339576   7.989589   7.971951
    30  O    4.659042   5.378263   6.548035   7.136361   7.283273
    31  H    6.794337   7.277897   8.358282   9.077909   8.978286
    32  H    9.018772   9.470195  10.921166  11.554036  11.383561
    33  Cl   4.310291   5.715010   6.827143   6.898404   7.765944
    34  H    2.092477   1.087301   2.117150   2.509910   2.387417
    35  H    1.085100   2.144871   2.684543   2.412399   3.623483
    36  O    2.436844   3.141569   3.106644   3.214638   4.145850
    37  H    2.473189   2.971166   2.574753   2.445813   3.613124
    38  H    5.732658   5.950513   7.368512   8.084004   7.783411
    39  H    4.470134   4.918805   6.437543   6.931253   6.927595
    40  H    4.943269   5.795061   7.253527   7.617890   7.915071
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.727909   0.000000
     8  H    3.766843   1.085095   0.000000
     9  H    2.574519   1.086967   1.759759   0.000000
    10  H    2.966418   1.084584   1.745525   1.750279   0.000000
    11  C    3.001222   3.044785   3.382542   2.773307   4.048401
    12  O    3.993545   3.457665   3.498700   3.035850   4.515015
    13  N    4.322440   3.066773   2.780645   3.519857   4.017964
    14  H    4.993075   4.032564   3.765288   4.490895   4.948488
    15  H    4.562634   2.884697   2.422890   3.595988   3.667429
    16  Cu   5.361478   3.845141   3.307470   3.834690   4.878921
    17  H    9.366936   7.027526   5.999069   7.285226   7.689956
    18  H    9.281935   7.461126   6.624720   7.497885   8.360456
    19  H    9.784316   7.905370   7.075675   7.755465   8.754524
    20  C    9.719631   7.723866   6.827915   7.724316   8.553703
    21  C    9.160820   6.889337   5.902476   6.985488   7.596954
    22  H   10.157617   7.872052   6.937087   7.757683   8.472289
    23  C   10.081030   7.686749   6.684287   7.721977   8.269141
    24  H    9.903090   7.374434   6.346413   7.475764   7.833017
    25  O    8.163358   6.199837   5.456765   5.842750   6.910790
    26  C    7.648708   5.381944   4.424077   5.443211   6.117265
    27  H   10.756306   8.720858   7.794300   8.766936   9.525525
    28  N    6.911235   4.789116   3.873950   5.026612   5.618092
    29  C    7.272718   5.299408   4.526649   5.058018   6.107849
    30  O    6.404017   4.771116   4.182878   4.411479   5.692527
    31  H    8.071717   6.349951   5.740362   5.836533   7.076181
    32  H   11.085702   8.683594   7.662468   8.762243   9.262930
    33  Cl   6.967267   6.037782   5.616503   6.030091   7.097617
    34  H    3.039756   2.137663   2.496677   3.053877   2.467656
    35  H    3.200475   3.477019   3.836862   3.817118   4.272997
    36  O    2.636379   3.736409   4.336839   3.282064   4.577970
    37  H    2.193789   3.857488   4.590205   3.574686   4.570487
    38  H    7.535830   5.059440   4.042691   5.181595   5.638536
    39  H    6.850701   4.559359   3.572868   4.997615   5.268331
    40  H    7.574188   5.621937   4.756003   5.877082   6.485687
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.213804   0.000000
    13  N    2.405251   2.634202   0.000000
    14  H    2.944447   3.185499   1.009418   0.000000
    15  H    3.207723   3.457407   1.008289   1.612042   0.000000
    16  Cu   2.778761   2.015133   2.071789   2.511438   2.651794
    17  H    7.239153   6.460089   5.666112   5.819704   5.472466
    18  H    6.610115   5.670701   5.504834   5.440588   5.752717
    19  H    7.211660   6.115974   6.510979   6.656495   6.769982
    20  C    7.180755   6.184699   6.127742   6.199807   6.282511
    21  C    6.948132   6.040623   5.706206   5.952054   5.647723
    22  H    8.131770   7.104942   7.339058   7.751357   7.308962
    23  C    8.075630   7.133796   6.974933   7.329894   6.841387
    24  H    8.175769   7.322925   7.003300   7.450900   6.734829
    25  O    6.120294   5.023402   5.922664   6.472883   6.114589
    26  C    5.555930   4.684813   4.457106   4.883591   4.421955
    27  H    8.209710   7.235142   7.040299   7.035011   7.146218
    28  N    4.707217   4.019620   3.200679   3.493290   3.181018
    29  C    5.072947   4.015053   4.666041   5.183655   4.884709
    30  O    4.022123   2.892472   4.020239   4.543816   4.452820
    31  H    6.050303   4.913534   6.227709   6.802427   6.528768
    32  H    9.011419   8.071243   7.794020   8.056874   7.642948
    33  Cl   4.038426   3.393545   3.439898   3.074393   4.194746
    34  H    3.421389   4.224010   2.613215   3.214097   2.231717
    35  H    2.116781   3.126696   2.103681   2.200567   2.659097
    36  O    1.300762   2.162354   3.615475   4.047892   4.381269
    37  H    1.897553   2.982797   3.846801   4.210277   4.520021
    38  H    5.824624   5.062857   4.700145   5.269412   4.475998
    39  H    4.980117   4.497264   3.134461   3.458738   2.801370
    40  H    5.171602   4.485695   3.567961   3.578276   3.638791
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.514691   0.000000
    18  H    3.924973   2.518163   0.000000
    19  H    4.633287   3.048203   1.757722   0.000000
    20  C    4.456849   2.133637   1.086589   1.086717   0.000000
    21  C    4.224183   1.087652   2.188471   2.170277   1.525513
    22  H    5.646704   3.038290   3.795190   2.598300   2.787054
    23  C    5.471661   2.115878   3.485567   2.776218   2.524841
    24  H    5.699868   2.468750   4.328032   3.777889   3.473572
    25  O    4.039407   3.957845   3.841948   2.800925   3.325314
    26  C    2.955851   2.088563   2.773507   2.890677   2.551064
    27  H    5.471902   2.440920   1.748720   1.752020   1.084511
    28  N    2.046217   2.549244   2.850730   3.700489   3.156127
    29  C    2.781150   3.431652   3.207654   2.797328   3.011458
    30  O    2.032389   4.324704   3.631877   3.499983   3.754464
    31  H    4.299650   4.876038   4.446218   3.328534   4.023819
    32  H    6.334185   2.414613   3.763119   3.114374   2.762080
    33  Cl   2.429562   5.150177   3.487907   4.640101   4.438660
    34  H    4.379869   7.516320   7.903480   8.762743   8.375439
    35  H    3.763376   7.758181   7.359281   8.345321   8.061141
    36  O    4.014936   8.501291   7.749000   8.263419   8.324071
    37  H    4.661793   9.101655   8.451343   9.070813   9.060785
    38  H    3.495741   2.496931   3.807295   3.783902   3.463673
    39  H    2.627032   2.696544   3.629876   4.532957   3.872518
    40  H    2.480891   2.388918   2.196861   3.465108   2.759514
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.175448   0.000000
    23  C    1.524323   1.083301   0.000000
    24  H    2.168243   1.759432   1.085976   0.000000
    25  O    2.941399   2.452213   3.037334   3.403744   0.000000
    26  C    1.543489   2.903568   2.558309   2.763069   2.374631
    27  H    2.150141   3.123965   2.767491   3.761547   4.227084
    28  N    2.511190   4.316175   3.837273   4.014630   3.596018
    29  C    2.578391   3.095722   3.275534   3.612460   1.297165
    30  O    3.584906   4.277122   4.462508   4.802109   2.200395
    31  H    3.849152   3.237167   3.943037   4.318685   0.961480
    32  H    2.142609   1.754519   1.085228   1.755164   4.003571
    33  Cl   4.945933   6.577542   6.385919   6.938052   5.314048
    34  H    7.637218   9.055132   8.669510   8.406899   7.626532
    35  H    7.757645   9.301291   9.017770   9.045700   7.629465
    36  O    8.156933   9.216682   9.241528   9.349319   7.066965
    37  H    8.840964   9.991425   9.953606  10.011002   7.904050
    38  H    2.151447   3.034434   2.644835   2.404472   2.664581
    39  H    2.970778   4.787186   4.155805   4.106253   4.303748
    40  H    2.510735   4.548746   4.003334   4.367937   4.101999
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.480542   0.000000
    28  N    1.476489   4.051012   0.000000
    29  C    1.510285   4.057255   2.405462   0.000000
    30  O    2.394072   4.836670   2.632394   1.215998   0.000000
    31  H    3.214713   4.926017   4.272208   1.866900   2.287081
    32  H    3.481448   2.561414   4.603190   4.259361   5.412312
    33  Cl   4.317211   5.232947   3.350850   4.194470   3.508177
    34  H    6.277044   9.284312   5.246051   6.518283   5.960588
    35  H    6.470505   8.987262   5.272498   6.435091   5.561122
    36  O    6.760986   9.361014   5.984570   6.128585   5.012797
    37  H    7.434960  10.081929   6.556805   6.923427   5.847370
    38  H    1.086548   4.279973   2.083363   2.077407   2.973961
    39  H    2.044301   4.643155   1.007472   3.189613   3.467314
    40  H    2.058655   3.538899   1.010253   2.970501   3.165283
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.862980   0.000000
    33  Cl   5.512829   6.980534   0.000000
    34  H    7.894877   9.548573   6.028860   0.000000
    35  H    7.751489   9.861904   4.592169   2.422874   0.000000
    36  O    6.858202  10.195213   4.994764   4.097762   2.641548
    37  H    7.741023  10.900308   5.591035   3.837468   2.369799
    38  H    3.511752   3.634092   5.217954   6.102371   6.691248
    39  H    5.029452   4.877837   4.058513   4.824225   5.231825
    40  H    4.774491   4.582562   2.933971   5.828506   5.578385
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.957429   0.000000
    38  H    7.014962   7.636674   0.000000
    39  H    6.276698   6.735385   2.192381   0.000000
    40  H    6.433721   6.994649   2.863819   1.612272   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.74D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.976553    0.149672   -0.674073
      2          6           0        3.562187   -1.272677   -0.849968
      3          6           0        5.002614   -1.372826   -0.359699
      4          1           0        5.615802   -0.557290   -0.733178
      5          1           0        5.439586   -2.297699   -0.718942
      6          1           0        5.065126   -1.400324    0.724735
      7          6           0        2.699082   -2.365635   -0.229990
      8          1           0        1.687495   -2.383463   -0.622171
      9          1           0        2.642986   -2.263753    0.850737
     10          1           0        3.141033   -3.333063   -0.442322
     11          6           0        2.748254    0.506631    0.779163
     12          8           0        1.632028    0.570608    1.251673
     13          7           0        1.684273    0.295403   -1.367593
     14          1           0        1.663418    1.166331   -1.877469
     15          1           0        1.579587   -0.433569   -2.056278
     16         29           0        0.095770    0.458299   -0.047580
     17          1           0       -3.888756   -0.577745   -1.900308
     18          1           0       -3.617592    1.584246   -0.638004
     19          1           0       -4.454565    0.859833    0.727385
     20          6           0       -4.335870    0.820686   -0.352121
     21          6           0       -3.927856   -0.575011   -0.813362
     22          1           0       -5.089059   -1.659215    0.672803
     23          6           0       -4.950257   -1.627772   -0.401109
     24          1           0       -4.653578   -2.616788   -0.737521
     25          8           0       -3.011020   -1.232857    1.902973
     26          6           0       -2.487085   -0.936630   -0.394115
     27          1           0       -5.287642    1.090464   -0.796547
     28          7           0       -1.470650   -0.210728   -1.181482
     29          6           0       -2.167188   -0.714617    1.065110
     30          8           0       -1.170218   -0.123081    1.432243
     31          1           0       -2.726392   -1.079643    2.808488
     32          1           0       -5.907227   -1.394161   -0.856473
     33         17           0       -0.377969    2.828880   -0.289841
     34          1           0        3.581008   -1.412566   -1.928068
     35          1           0        3.691975    0.855521   -1.083209
     36          8           0        3.766442    0.738617    1.554700
     37          1           0        4.607479    0.712493    1.097925
     38          1           0       -2.336469   -2.000139   -0.557972
     39          1           0       -1.200156   -0.771070   -1.973852
     40          1           0       -1.861746    0.640006   -1.560833
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5919026      0.1861781      0.1693116
 Leave Link  202 at Tue Aug  3 05:11:37 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2172.0991202747 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2758
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.73D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     175
 GePol: Fraction of low-weight points (<1% of avg)   =       6.35%
 GePol: Cavity surface area                          =    367.442 Ang**2
 GePol: Cavity volume                                =    400.198 Ang**3
 Leave Link  301 at Tue Aug  3 05:11:37 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.22D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   591   591   591   592   592 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Aug  3 05:11:40 2021, MaxMem=  4294967296 cpu:        38.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  3 05:11:41 2021, MaxMem=  4294967296 cpu:         8.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31621.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000456    0.000027   -0.000316 Ang=  -0.06 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999971    0.006117   -0.000323    0.004577 Ang=   0.88 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 6.13D-02
 Max alpha theta=  2.451 degrees.
 Max  beta theta=  4.794 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Leave Link  401 at Tue Aug  3 05:11:47 2021, MaxMem=  4294967296 cpu:        95.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22819692.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for    473.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.89D-15 for   2328   1361.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.33D-15 for    163.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.96D-12 for   2239   2197.
 E= -2905.09641149862    
 DIIS: error= 2.54D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09641149862     IErMin= 1 ErrMin= 2.54D-05
 ErrMax= 2.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-06 BMatP= 3.68D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   102.712 Goal=   None    Shift=    0.000
 Gap=   104.727 Goal=   None    Shift=    0.000
 RMSDP=4.26D-05 MaxDP=6.99D-03              OVMax= 2.52D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.63D-05    CP:  1.00D+00
 E= -2905.09641269866     Delta-E=       -0.000001200041 Rises=F Damp=F
 DIIS: error= 4.31D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09641269866     IErMin= 2 ErrMin= 4.31D-06
 ErrMax= 4.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 3.68D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.645D-02 0.994D+00
 Coeff:      0.645D-02 0.994D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.89D-06 MaxDP=1.24D-03 DE=-1.20D-06 OVMax= 4.09D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.90D-06    CP:  1.00D+00  1.05D+00
 E= -2905.09641271373     Delta-E=       -0.000000015070 Rises=F Damp=F
 DIIS: error= 4.71D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09641271373     IErMin= 2 ErrMin= 4.31D-06
 ErrMax= 4.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 1.32D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.286D-01 0.515D+00 0.514D+00
 Coeff:     -0.286D-01 0.515D+00 0.514D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.11D-06 MaxDP=3.01D-04 DE=-1.51D-08 OVMax= 2.41D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.31D-07    CP:  1.00D+00  1.05D+00  8.73D-01
 E= -2905.09641273671     Delta-E=       -0.000000022971 Rises=F Damp=F
 DIIS: error= 9.88D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09641273671     IErMin= 4 ErrMin= 9.88D-07
 ErrMax= 9.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-09 BMatP= 1.32D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-01 0.126D+00 0.189D+00 0.697D+00
 Coeff:     -0.113D-01 0.126D+00 0.189D+00 0.697D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.05D-07 MaxDP=4.78D-05 DE=-2.30D-08 OVMax= 5.57D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.56D-07    CP:  1.00D+00  1.05D+00  8.52D-01  9.73D-01
 E= -2905.09641273762     Delta-E=       -0.000000000913 Rises=F Damp=F
 DIIS: error= 8.03D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09641273762     IErMin= 5 ErrMin= 8.03D-07
 ErrMax= 8.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-10 BMatP= 4.32D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.690D-03-0.209D-01 0.933D-02 0.310D+00 0.703D+00
 Coeff:     -0.690D-03-0.209D-01 0.933D-02 0.310D+00 0.703D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.06D-07 MaxDP=1.76D-05 DE=-9.13D-10 OVMax= 5.04D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.50D-08    CP:  1.00D+00  1.05D+00  8.69D-01  1.04D+00  1.04D+00
 E= -2905.09641273787     Delta-E=       -0.000000000256 Rises=F Damp=F
 DIIS: error= 7.60D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09641273787     IErMin= 6 ErrMin= 7.60D-07
 ErrMax= 7.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-10 BMatP= 9.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.936D-03-0.233D-01-0.165D-01 0.451D-01 0.346D+00 0.648D+00
 Coeff:      0.936D-03-0.233D-01-0.165D-01 0.451D-01 0.346D+00 0.648D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.82D-08 MaxDP=2.27D-05 DE=-2.56D-10 OVMax= 4.01D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.81D-08    CP:  1.00D+00  1.05D+00  8.79D-01  1.06D+00  1.06D+00
                    CP:  8.86D-01
 E= -2905.09641273785     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 7.10D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -2905.09641273787     IErMin= 7 ErrMin= 7.10D-07
 ErrMax= 7.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 2.47D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.674D-03-0.848D-02-0.106D-01-0.394D-01 0.247D-01 0.278D+00
 Coeff-Com:  0.755D+00
 Coeff:      0.674D-03-0.848D-02-0.106D-01-0.394D-01 0.247D-01 0.278D+00
 Coeff:      0.755D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.28D-08 MaxDP=2.01D-06 DE= 2.46D-11 OVMax= 4.38D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.54D-08    CP:  1.00D+00  1.05D+00  8.79D-01  1.06D+00  1.10D+00
                    CP:  9.19D-01  1.36D+00
 E= -2905.09641273820     Delta-E=       -0.000000000355 Rises=F Damp=F
 DIIS: error= 6.41D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09641273820     IErMin= 8 ErrMin= 6.41D-07
 ErrMax= 6.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-11 BMatP= 1.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.814D-03 0.248D-01 0.155D-01-0.691D-01-0.410D+00-0.620D+00
 Coeff-Com:  0.203D+00 0.186D+01
 Coeff:     -0.814D-03 0.248D-01 0.155D-01-0.691D-01-0.410D+00-0.620D+00
 Coeff:      0.203D+00 0.186D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.76D-08 MaxDP=5.25D-06 DE=-3.55D-10 OVMax= 1.33D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.36D-08    CP:  1.00D+00  1.05D+00  8.78D-01  1.06D+00  1.12D+00
                    CP:  1.17D+00  2.40D+00  2.92D+00
 E= -2905.09641273838     Delta-E=       -0.000000000178 Rises=F Damp=F
 DIIS: error= 4.63D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09641273838     IErMin= 9 ErrMin= 4.63D-07
 ErrMax= 4.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-11 BMatP= 8.69D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.698D-03 0.108D-01 0.110D-01 0.241D-01-0.889D-01-0.264D+00
 Coeff-Com: -0.649D+00 0.181D+00 0.178D+01
 Coeff:     -0.698D-03 0.108D-01 0.110D-01 0.241D-01-0.889D-01-0.264D+00
 Coeff:     -0.649D+00 0.181D+00 0.178D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.28D-08 MaxDP=7.74D-06 DE=-1.78D-10 OVMax= 1.71D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.83D-08    CP:  1.00D+00  1.05D+00  8.75D-01  1.07D+00  1.12D+00
                    CP:  1.48D+00  3.00D+00  3.00D+00  2.41D+00
 E= -2905.09641273886     Delta-E=       -0.000000000476 Rises=F Damp=F
 DIIS: error= 2.29D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09641273886     IErMin=10 ErrMin= 2.29D-07
 ErrMax= 2.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 4.65D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.273D-03-0.116D-01-0.561D-02 0.471D-01 0.214D+00 0.332D+00
 Coeff-Com: -0.381D+00-0.116D+01 0.694D+00 0.128D+01
 Coeff:      0.273D-03-0.116D-01-0.561D-02 0.471D-01 0.214D+00 0.332D+00
 Coeff:     -0.381D+00-0.116D+01 0.694D+00 0.128D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.84D-08 MaxDP=5.58D-06 DE=-4.76D-10 OVMax= 1.34D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.40D-08    CP:  1.00D+00  1.05D+00  8.75D-01  1.07D+00  1.09D+00
                    CP:  1.68D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
 E= -2905.09641273882     Delta-E=        0.000000000039 Rises=F Damp=F
 DIIS: error= 5.21D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=10 EnMin= -2905.09641273886     IErMin=11 ErrMin= 5.21D-08
 ErrMax= 5.21D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-12 BMatP= 1.72D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.180D-03-0.365D-02-0.293D-02 0.145D-02 0.360D-01 0.127D+00
 Coeff-Com:  0.407D-01-0.148D+00-0.296D+00 0.183D+00 0.106D+01
 Coeff:      0.180D-03-0.365D-02-0.293D-02 0.145D-02 0.360D-01 0.127D+00
 Coeff:      0.407D-01-0.148D+00-0.296D+00 0.183D+00 0.106D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.43D-08 MaxDP=5.04D-06 DE= 3.91D-11 OVMax= 3.14D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.67D-09    CP:  1.00D+00  1.05D+00  8.73D-01  1.07D+00  1.09D+00
                    CP:  1.76D+00  3.00D+00  3.00D+00  3.00D+00  2.12D+00
                    CP:  1.24D+00
 E= -2905.09641273878     Delta-E=        0.000000000038 Rises=F Damp=F
 DIIS: error= 3.68D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=10 EnMin= -2905.09641273886     IErMin=12 ErrMin= 3.68D-08
 ErrMax= 3.68D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 3.23D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.348D-05 0.139D-02 0.233D-03-0.106D-01-0.398D-01-0.247D-01
 Coeff-Com:  0.950D-01 0.223D+00-0.274D+00-0.226D+00 0.400D+00 0.855D+00
 Coeff:      0.348D-05 0.139D-02 0.233D-03-0.106D-01-0.398D-01-0.247D-01
 Coeff:      0.950D-01 0.223D+00-0.274D+00-0.226D+00 0.400D+00 0.855D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.58D-09 MaxDP=1.91D-06 DE= 3.82D-11 OVMax= 1.33D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.01D-09    CP:  1.00D+00  1.05D+00  8.73D-01  1.07D+00  1.08D+00
                    CP:  1.79D+00  3.00D+00  3.00D+00  3.00D+00  2.19D+00
                    CP:  1.34D+00  1.35D+00
 E= -2905.09641273895     Delta-E=       -0.000000000166 Rises=F Damp=F
 DIIS: error= 3.34D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09641273895     IErMin=13 ErrMin= 3.34D-08
 ErrMax= 3.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-13 BMatP= 1.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.406D-04 0.107D-02 0.725D-03-0.212D-02-0.141D-01-0.320D-01
 Coeff-Com:  0.705D-02 0.595D-01 0.368D-01-0.808D-01-0.194D+00 0.138D+00
 Coeff-Com:  0.108D+01
 Coeff:     -0.406D-04 0.107D-02 0.725D-03-0.212D-02-0.141D-01-0.320D-01
 Coeff:      0.705D-02 0.595D-01 0.368D-01-0.808D-01-0.194D+00 0.138D+00
 Coeff:      0.108D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.42D-09 MaxDP=4.84D-07 DE=-1.66D-10 OVMax= 9.76D-07

 Error on total polarization charges =  0.01684
 SCF Done:  E(UBHandHLYP) =  -2905.09641274     A.U. after   13 cycles
            NFock= 13  Conv=0.34D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900676340262D+03 PE=-1.121815295789D+04 EE= 3.240281084617D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Aug  3 05:18:03 2021, MaxMem=  4294967296 cpu:      5977.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.89241963D+02


 **** Warning!!: The largest beta MO coefficient is  0.89455194D+02

 Leave Link  801 at Tue Aug  3 05:18:03 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Aug  3 05:18:05 2021, MaxMem=  4294967296 cpu:        20.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  3 05:18:05 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     275
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  3 05:32:44 2021, MaxMem=  4294967296 cpu:     14025.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 1.46D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.15D+01 4.32D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.14D-01 1.04D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.49D-03 4.11D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.22D-05 6.18D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.82D-07 4.25D-05.
    110 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.66D-09 2.78D-06.
     39 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.03D-11 4.16D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.52D-13 1.94D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 9.73D-15 6.23D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.90D-16 1.27D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   876 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.33 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  3 06:56:53 2021, MaxMem=  4294967296 cpu:     80636.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     275
 Leave Link  701 at Tue Aug  3 06:57:11 2021, MaxMem=  4294967296 cpu:       295.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  3 06:57:11 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  3 07:07:13 2021, MaxMem=  4294967296 cpu:      9609.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.89150514D+00-4.75535319D+00-2.58350164D+00
 Polarizability= 2.43219812D+02 4.91575725D+00 2.06856776D+02
                 8.43048820D-02 8.67519190D-01 1.98915715D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000157377   -0.000040757   -0.000071868
      2        6          -0.000114096    0.000041955    0.000043409
      3        6           0.000094689   -0.000019771    0.000013208
      4        1           0.000350104   -0.000214461   -0.000184914
      5        1           0.000001053    0.000010574   -0.000008474
      6        1           0.000243080   -0.000005621   -0.000054589
      7        6          -0.000056909   -0.000320527    0.000069720
      8        1           0.000145862    0.000109829   -0.000218570
      9        1          -0.000082615   -0.000071012    0.000041318
     10        1           0.000001315   -0.000031553    0.000006822
     11        6          -0.000072237    0.000145851    0.000050515
     12        8           0.000168593    0.000267614    0.000160176
     13        7          -0.000117314   -0.000095023   -0.000063634
     14        1           0.000180326   -0.000101028    0.000147387
     15        1          -0.000022257    0.000128892   -0.000063169
     16       29           0.000060279   -0.000183289   -0.000041888
     17        1           0.000003895    0.000089724   -0.000012682
     18        1          -0.000070181   -0.000012743   -0.000036699
     19        1          -0.000020197    0.000002182   -0.000013878
     20        6          -0.000028120    0.000071053   -0.000031066
     21        6          -0.000002160    0.000075678   -0.000023256
     22        1           0.000015314   -0.000000391    0.000018580
     23        6           0.000029720   -0.000030690   -0.000012534
     24        1          -0.000028438   -0.000032097    0.000022222
     25        8           0.000020022    0.000043257   -0.000023762
     26        6           0.000025782   -0.000025847    0.000004363
     27        1          -0.000044199   -0.000026004    0.000013995
     28        7           0.000036233   -0.000132841    0.000001899
     29        6           0.000034841    0.000035426    0.000105707
     30        8          -0.000148499   -0.000064468   -0.000029744
     31        1          -0.000009893    0.000011163    0.000007594
     32        1           0.000015031    0.000006810    0.000002473
     33       17           0.000103979    0.000109082    0.000050424
     34        1          -0.000029721   -0.000028673   -0.000075214
     35        1          -0.000114986    0.000116017   -0.000086760
     36        8          -0.000143639    0.000109171    0.000085495
     37        1          -0.000295806    0.000088195    0.000126531
     38        1           0.000053482    0.000076466    0.000047614
     39        1           0.000081299    0.000010029   -0.000128664
     40        1          -0.000106253   -0.000112170    0.000161915
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000350104 RMS     0.000101584
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  3 07:07:13 2021, MaxMem=  4294967296 cpu:         6.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000737141 RMS     0.000152921
 Search for a local minimum.
 Step number   6 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15292D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0 -1  1  0
     Eigenvalues ---   -0.00075   0.00013   0.00190   0.00204   0.00221
     Eigenvalues ---    0.00261   0.00305   0.00311   0.00342   0.00394
     Eigenvalues ---    0.00455   0.00724   0.00800   0.01067   0.01231
     Eigenvalues ---    0.01320   0.01679   0.01762   0.01991   0.02755
     Eigenvalues ---    0.03157   0.03233   0.03490   0.03598   0.03869
     Eigenvalues ---    0.03949   0.04096   0.04382   0.04478   0.04511
     Eigenvalues ---    0.04583   0.04645   0.04723   0.04779   0.04797
     Eigenvalues ---    0.04818   0.04853   0.04902   0.04928   0.04973
     Eigenvalues ---    0.05010   0.05045   0.05076   0.05200   0.05451
     Eigenvalues ---    0.05662   0.05827   0.05925   0.06471   0.07688
     Eigenvalues ---    0.08142   0.09059   0.09712   0.12649   0.12656
     Eigenvalues ---    0.12723   0.13009   0.13065   0.13572   0.13721
     Eigenvalues ---    0.13952   0.14366   0.15202   0.15320   0.15413
     Eigenvalues ---    0.15709   0.16086   0.16427   0.16932   0.17538
     Eigenvalues ---    0.18533   0.19082   0.19468   0.19707   0.20865
     Eigenvalues ---    0.21355   0.23071   0.24520   0.27302   0.27439
     Eigenvalues ---    0.29835   0.30523   0.30918   0.31655   0.32002
     Eigenvalues ---    0.32038   0.33626   0.34251   0.34955   0.34998
     Eigenvalues ---    0.35013   0.35037   0.35191   0.35244   0.35290
     Eigenvalues ---    0.35308   0.35437   0.35463   0.35792   0.36062
     Eigenvalues ---    0.36190   0.36210   0.36295   0.36994   0.46835
     Eigenvalues ---    0.47032   0.47524   0.47969   0.49583   0.50198
     Eigenvalues ---    0.54886   0.55707   0.80927   0.82571
 Eigenvalue     1 is  -7.48D-04 should be greater than     0.000000 Eigenvector:
                          D61       D57       D53       D60       D56
   1                   -0.27905  -0.27690  -0.25843  -0.20559  -0.20344
                          D17       D23       D16       D52       D62
   1                    0.19923   0.19169   0.19089  -0.18497  -0.18412
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-7.55619356D-04 EMin=-7.47742602D-04
 I=     1 Eig=   -7.48D-04 Dot1= -4.40D-05
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  4.40D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -2.70D-05.
 Quintic linear search produced a step of  0.00671.
 Iteration  1 RMS(Cart)=  0.09566407 RMS(Int)=  0.00270313
 Iteration  2 RMS(Cart)=  0.00596274 RMS(Int)=  0.00041701
 Iteration  3 RMS(Cart)=  0.00001790 RMS(Int)=  0.00041692
 Iteration  4 RMS(Cart)=  0.00000003 RMS(Int)=  0.00041692
 ITry= 1 IFail=0 DXMaxC= 4.35D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92571   0.00074   0.00000   0.00115   0.00114   2.92686
    R2        2.86057   0.00062  -0.00001  -0.00025   0.00089   2.86146
    R3        2.78515  -0.00004   0.00000  -0.00048  -0.00033   2.78482
    R4        2.05054   0.00003   0.00000   0.00060   0.00061   2.05115
    R5        2.88158   0.00059  -0.00002  -0.00128  -0.00130   2.88029
    R6        2.88075   0.00018   0.00000   0.00035   0.00035   2.88110
    R7        2.05470   0.00008   0.00000   0.00038   0.00038   2.05508
    R8        2.05328   0.00010   0.00000  -0.00027  -0.00028   2.05300
    R9        2.04875  -0.00001   0.00000   0.00008   0.00009   2.04884
   R10        2.05334  -0.00004   0.00000  -0.00027  -0.00027   2.05307
   R11        2.05053  -0.00006   0.00002   0.00085   0.00087   2.05141
   R12        2.05407   0.00004   0.00000  -0.00025  -0.00026   2.05381
   R13        2.04957   0.00003  -0.00001  -0.00015  -0.00015   2.04941
   R14        2.29376  -0.00009   0.00000   0.00004   0.00079   2.29455
   R15        2.45808  -0.00018   0.00000  -0.00031  -0.00031   2.45777
   R16        3.80805  -0.00004   0.00004   0.01297   0.01257   3.82062
   R17        1.90752  -0.00017   0.00000   0.00098   0.00098   1.90851
   R18        1.90539  -0.00005   0.00000  -0.00036  -0.00036   1.90503
   R19        3.91511   0.00001  -0.00019  -0.01486  -0.01601   3.89911
   R20        3.86679   0.00002   0.00012   0.01477   0.01541   3.88220
   R21        3.84066   0.00007  -0.00018  -0.02199  -0.02174   3.81892
   R22        4.59121   0.00008   0.00013   0.00772   0.00785   4.59905
   R23        2.05537   0.00001   0.00000  -0.00016  -0.00016   2.05521
   R24        2.05336  -0.00004   0.00000  -0.00004  -0.00004   2.05331
   R25        2.05360  -0.00001   0.00000  -0.00003  -0.00003   2.05357
   R26        2.88280   0.00006   0.00000  -0.00006  -0.00006   2.88274
   R27        2.04943   0.00003   0.00000   0.00001   0.00001   2.04944
   R28        2.88055   0.00002   0.00000   0.00002   0.00002   2.88057
   R29        2.91677   0.00018   0.00000  -0.00006  -0.00006   2.91672
   R30        2.04714   0.00001   0.00000   0.00001   0.00001   2.04715
   R31        2.05220   0.00001   0.00000   0.00004   0.00004   2.05224
   R32        2.05078  -0.00001   0.00000  -0.00002  -0.00002   2.05076
   R33        2.45129  -0.00004  -0.00001  -0.00105  -0.00106   2.45023
   R34        1.81693   0.00000   0.00000   0.00012   0.00012   1.81705
   R35        2.79016  -0.00007   0.00000  -0.00037  -0.00062   2.78954
   R36        2.85403   0.00004  -0.00001  -0.00129  -0.00204   2.85198
   R37        2.05328  -0.00007   0.00000   0.00021   0.00021   2.05349
   R38        1.90385   0.00012   0.00000   0.00019   0.00019   1.90404
   R39        1.90910  -0.00011   0.00000  -0.00020  -0.00021   1.90889
   R40        2.29790  -0.00009   0.00001   0.00075   0.00040   2.29830
   R41        1.80928  -0.00032   0.00000  -0.00031  -0.00031   1.80897
    A1        1.96358   0.00061  -0.00007  -0.00257  -0.00276   1.96082
    A2        1.94878  -0.00023  -0.00017  -0.00825  -0.00837   1.94041
    A3        1.88113  -0.00007   0.00014   0.00507   0.00518   1.88631
    A4        1.87150  -0.00029   0.00000  -0.00491  -0.00509   1.86640
    A5        1.88391  -0.00003   0.00005   0.00614   0.00632   1.89022
    A6        1.91384   0.00001   0.00006   0.00522   0.00531   1.91915
    A7        1.96181   0.00051   0.00010   0.00207   0.00217   1.96398
    A8        1.98046  -0.00018  -0.00016  -0.00175  -0.00192   1.97855
    A9        1.81048  -0.00008   0.00000   0.00001   0.00001   1.81049
   A10        1.93583  -0.00004   0.00006   0.00106   0.00112   1.93695
   A11        1.86920  -0.00022   0.00003   0.00158   0.00161   1.87081
   A12        1.89738  -0.00001  -0.00002  -0.00308  -0.00310   1.89428
   A13        1.95334   0.00032   0.00001   0.00089   0.00089   1.95423
   A14        1.90734  -0.00017  -0.00001  -0.00143  -0.00144   1.90590
   A15        1.95723   0.00034   0.00000  -0.00088  -0.00089   1.95634
   A16        1.87438  -0.00022  -0.00001  -0.00081  -0.00082   1.87357
   A17        1.90665  -0.00020  -0.00001  -0.00066  -0.00067   1.90598
   A18        1.86077  -0.00011   0.00003   0.00299   0.00302   1.86379
   A19        1.97427  -0.00041  -0.00010  -0.00356  -0.00366   1.97061
   A20        1.94591   0.00025   0.00000   0.00141   0.00141   1.94732
   A21        1.90624   0.00005   0.00006   0.00020   0.00026   1.90650
   A22        1.88891   0.00010  -0.00002   0.00197   0.00195   1.89086
   A23        1.86969   0.00009   0.00005  -0.00016  -0.00011   1.86959
   A24        1.87474  -0.00007   0.00001   0.00026   0.00027   1.87501
   A25        2.12332   0.00007  -0.00002  -0.00327  -0.00331   2.12001
   A26        2.09023   0.00054   0.00001   0.00189   0.00190   2.09213
   A27        2.06956  -0.00061   0.00001   0.00132   0.00134   2.07091
   A28        2.03437   0.00001  -0.00007  -0.00543  -0.00743   2.02694
   A29        1.91890  -0.00011   0.00006   0.00131   0.00172   1.92061
   A30        1.91872  -0.00008  -0.00007  -0.00543  -0.00470   1.91403
   A31        1.96086   0.00019  -0.00004  -0.00273  -0.00517   1.95569
   A32        1.85109   0.00003  -0.00001  -0.00214  -0.00238   1.84870
   A33        1.81126  -0.00008   0.00003  -0.01868  -0.01809   1.79316
   A34        1.99590   0.00004   0.00005   0.02644   0.02739   2.02329
   A35        1.40063   0.00000   0.00004  -0.00121  -0.00004   1.40059
   A36        2.85463   0.00008  -0.00019  -0.04351  -0.04355   2.81108
   A37        1.59217   0.00010  -0.00002  -0.00673  -0.00297   1.58919
   A38        1.73003  -0.00022   0.00009   0.02397   0.02414   1.75417
   A39        1.78050   0.00000   0.00001   0.00934   0.00833   1.78883
   A40        2.73639   0.00012   0.00049   0.06380   0.06374   2.80013
   A41        1.73421  -0.00011  -0.00032  -0.04391  -0.04381   1.69040
   A42        1.40312  -0.00004   0.00000  -0.00036  -0.00147   1.40165
   A43        1.68554   0.00014   0.00011   0.02074   0.02091   1.70646
   A44        1.80314  -0.00002  -0.00018  -0.02343  -0.02333   1.77981
   A45        1.88414   0.00001   0.00000  -0.00005  -0.00005   1.88409
   A46        1.96770   0.00003   0.00000  -0.00047  -0.00047   1.96723
   A47        1.87288   0.00000   0.00001   0.00004   0.00005   1.87293
   A48        1.94176   0.00002   0.00000   0.00075   0.00075   1.94251
   A49        1.87786  -0.00001   0.00000  -0.00010  -0.00010   1.87776
   A50        1.91602  -0.00005   0.00000  -0.00018  -0.00018   1.91584
   A51        1.89027  -0.00010   0.00000  -0.00068  -0.00068   1.88960
   A52        1.86779   0.00010   0.00000   0.00055   0.00055   1.86835
   A53        1.81038  -0.00002  -0.00001  -0.00087  -0.00088   1.80951
   A54        1.95057  -0.00008   0.00000   0.00027   0.00026   1.95083
   A55        1.96263   0.00029   0.00000   0.00064   0.00064   1.96327
   A56        1.97232  -0.00019   0.00000  -0.00004  -0.00003   1.97229
   A57        1.95421  -0.00003   0.00000  -0.00020  -0.00020   1.95401
   A58        1.94117   0.00007   0.00001   0.00018   0.00019   1.94136
   A59        1.90636  -0.00002   0.00000   0.00018   0.00017   1.90654
   A60        1.89195  -0.00002   0.00000  -0.00015  -0.00015   1.89180
   A61        1.88518   0.00002   0.00000  -0.00005  -0.00005   1.88512
   A62        1.88280  -0.00001   0.00000   0.00004   0.00004   1.88284
   A63        1.93059   0.00001   0.00000   0.00018   0.00018   1.93077
   A64        1.96337   0.00000  -0.00001   0.00049   0.00068   1.96404
   A65        2.01055   0.00006   0.00000   0.00079   0.00090   2.01145
   A66        1.89415  -0.00002  -0.00001  -0.00039  -0.00048   1.89368
   A67        1.87251  -0.00001   0.00000  -0.00096  -0.00128   1.87122
   A68        1.88112   0.00000   0.00002   0.00023   0.00025   1.88137
   A69        1.83406  -0.00003   0.00001  -0.00021  -0.00013   1.83392
   A70        1.97385   0.00004  -0.00001  -0.00371  -0.00294   1.97092
   A71        1.99561  -0.00009   0.00000   0.00275   0.00248   1.99808
   A72        1.80195   0.00008   0.00003   0.00470   0.00452   1.80647
   A73        1.90795   0.00009  -0.00002  -0.00295  -0.00331   1.90464
   A74        1.92597  -0.00014  -0.00001  -0.00110  -0.00123   1.92474
   A75        1.85144   0.00002   0.00001   0.00094   0.00106   1.85250
   A76        2.01259   0.00001   0.00002   0.00238   0.00258   2.01517
   A77        2.13256   0.00000  -0.00001  -0.00121  -0.00103   2.13153
   A78        2.13753  -0.00001   0.00000  -0.00116  -0.00153   2.13600
   A79        2.01532   0.00003   0.00007   0.00738   0.00843   2.02375
   A80        1.98045  -0.00001   0.00001   0.00077   0.00078   1.98123
    D1       -1.21616  -0.00029   0.00009   0.01502   0.01505  -1.20112
    D2        0.99809  -0.00006   0.00012   0.01677   0.01682   1.01491
    D3        3.05384  -0.00021   0.00001   0.01219   0.01214   3.06597
    D4        2.96166  -0.00018   0.00026   0.02911   0.02942   2.99108
    D5       -1.10726   0.00004   0.00029   0.03085   0.03119  -1.07608
    D6        0.94848  -0.00011   0.00018   0.02627   0.02650   0.97498
    D7        0.85871  -0.00001   0.00020   0.02437   0.02459   0.88330
    D8        3.07297   0.00022   0.00023   0.02612   0.02636   3.09933
    D9       -1.15447   0.00006   0.00012   0.02154   0.02168  -1.13279
   D10       -1.88043   0.00013   0.00057   0.06697   0.06763  -1.81280
   D11        1.24788   0.00021   0.00050   0.06193   0.06238   1.31026
   D12        0.26880   0.00003   0.00032   0.05151   0.05192   0.32071
   D13       -2.88608   0.00011   0.00024   0.04648   0.04666  -2.83942
   D14        2.32951  -0.00013   0.00041   0.05824   0.05875   2.38826
   D15       -0.82537  -0.00005   0.00033   0.05321   0.05350  -0.77187
   D16       -2.35526   0.00030  -0.00057  -0.11453  -0.11531  -2.47057
   D17       -0.32368   0.00022  -0.00059  -0.11954  -0.11994  -0.44362
   D18        1.92025   0.00036  -0.00062  -0.09070  -0.09112   1.82913
   D19        1.76960  -0.00012  -0.00038  -0.10270  -0.10322   1.66637
   D20       -2.48201  -0.00020  -0.00039  -0.10770  -0.10786  -2.58987
   D21       -0.23807  -0.00006  -0.00042  -0.07886  -0.07904  -0.31711
   D22       -0.27155   0.00007  -0.00047  -0.11001  -0.11068  -0.38223
   D23        1.76003  -0.00001  -0.00049  -0.11501  -0.11532   1.64472
   D24       -2.27922   0.00013  -0.00051  -0.08617  -0.08649  -2.36572
   D25       -0.82927  -0.00018  -0.00019  -0.03475  -0.03494  -0.86421
   D26       -2.90318   0.00001  -0.00018  -0.03337  -0.03354  -2.93672
   D27        1.32061   0.00005  -0.00020  -0.03562  -0.03581   1.28480
   D28       -3.06722  -0.00032  -0.00010  -0.03493  -0.03503  -3.10225
   D29        1.14206  -0.00013  -0.00008  -0.03355  -0.03363   1.10842
   D30       -0.91734  -0.00009  -0.00011  -0.03580  -0.03591  -0.95324
   D31        1.14808  -0.00015  -0.00012  -0.03276  -0.03288   1.11520
   D32       -0.92583   0.00004  -0.00011  -0.03137  -0.03148  -0.95731
   D33       -2.98522   0.00008  -0.00013  -0.03362  -0.03375  -3.01898
   D34        1.00413  -0.00016  -0.00045  -0.00934  -0.00979   0.99434
   D35       -1.12951  -0.00018  -0.00036  -0.01036  -0.01072  -1.14023
   D36        3.08461  -0.00028  -0.00041  -0.01167  -0.01207   3.07253
   D37       -3.05123   0.00035  -0.00040  -0.00706  -0.00746  -3.05869
   D38        1.09831   0.00033  -0.00031  -0.00809  -0.00839   1.08992
   D39       -0.97076   0.00023  -0.00036  -0.00939  -0.00975  -0.98050
   D40       -1.00048   0.00005  -0.00034  -0.00639  -0.00674  -1.00722
   D41       -3.13412   0.00003  -0.00025  -0.00741  -0.00767   3.14140
   D42        1.08000  -0.00007  -0.00030  -0.00872  -0.00902   1.07097
   D43       -0.15849   0.00000  -0.00003   0.00455   0.00417  -0.15432
   D44        2.99623  -0.00008   0.00005   0.00952   0.00936   3.00559
   D45        0.06414   0.00003   0.00018   0.01881   0.01906   0.08320
   D46       -3.09033   0.00011   0.00010   0.01389   0.01392  -3.07641
   D47        0.00258  -0.00004  -0.00018  -0.04060  -0.04045  -0.03787
   D48        1.73812   0.00001  -0.00005  -0.02843  -0.02890   1.70922
   D49        2.76516   0.00005   0.00034   0.03159   0.03102   2.79618
   D50       -1.70827   0.00004   0.00016   0.00814   0.00822  -1.70005
   D51        0.14522   0.00010   0.00034   0.06708   0.06707   0.21229
   D52       -2.70689   0.00002   0.00053   0.11098   0.11098  -2.59591
   D53       -1.07270  -0.00005   0.00072   0.15506   0.15635  -0.91636
   D54        1.85115  -0.00010   0.00049   0.09810   0.09840   1.94955
   D55       -1.92686   0.00019   0.00027   0.07816   0.07827  -1.84860
   D56        1.50422   0.00011   0.00047   0.12207   0.12217   1.62639
   D57        3.13840   0.00004   0.00065   0.16614   0.16754  -2.97725
   D58       -0.22093  -0.00001   0.00042   0.10918   0.10959  -0.11133
   D59        2.34804   0.00019   0.00025   0.07945   0.07938   2.42741
   D60       -0.50407   0.00010   0.00044   0.12336   0.12328  -0.38079
   D61        1.13012   0.00004   0.00063   0.16743   0.16865   1.29876
   D62       -2.22921  -0.00002   0.00039   0.11047   0.11070  -2.11851
   D63        0.87044   0.00006   0.00061   0.06884   0.06963   0.94007
   D64       -1.32843  -0.00001   0.00065   0.07381   0.07466  -1.25377
   D65        2.95187  -0.00004   0.00062   0.06855   0.06946   3.02133
   D66        2.55095   0.00012   0.00071   0.07104   0.07130   2.62225
   D67        0.35208   0.00005   0.00074   0.07600   0.07633   0.42841
   D68       -1.65081   0.00002   0.00071   0.07075   0.07113  -1.57967
   D69       -0.18021   0.00001   0.00020   0.00513   0.00534  -0.17486
   D70       -2.37907  -0.00007   0.00024   0.01009   0.01038  -2.36870
   D71        1.90123  -0.00010   0.00021   0.00484   0.00518   1.90640
   D72       -1.96828   0.00005   0.00041   0.03206   0.03234  -1.93594
   D73        2.11604  -0.00003   0.00044   0.03702   0.03737   2.15341
   D74        0.11316  -0.00006   0.00041   0.03177   0.03217   0.14532
   D75       -2.75983  -0.00009   0.00005   0.03976   0.04055  -2.71927
   D76       -1.57868   0.00006  -0.00027  -0.04000  -0.04121  -1.61989
   D77        0.13357  -0.00003  -0.00017  -0.00681  -0.00697   0.12659
   D78        1.78373   0.00011  -0.00003   0.01818   0.01789   1.80161
   D79       -1.08821   0.00001  -0.00003  -0.00363  -0.00366  -1.09187
   D80       -3.14144   0.00001  -0.00003  -0.00403  -0.00407   3.13768
   D81        0.90190   0.00009  -0.00004  -0.00474  -0.00478   0.89712
   D82        3.07538  -0.00003  -0.00002  -0.00378  -0.00380   3.07158
   D83        1.02215  -0.00004  -0.00003  -0.00418  -0.00421   1.01795
   D84       -1.21769   0.00005  -0.00003  -0.00489  -0.00492  -1.22261
   D85        0.99875   0.00000  -0.00002  -0.00400  -0.00403   0.99472
   D86       -1.05448  -0.00001  -0.00003  -0.00441  -0.00443  -1.05891
   D87        2.98886   0.00008  -0.00003  -0.00511  -0.00515   2.98372
   D88       -3.09301   0.00002   0.00001   0.00265   0.00267  -3.09035
   D89        1.07046   0.00002   0.00001   0.00286   0.00287   1.07333
   D90       -1.00575   0.00001   0.00001   0.00258   0.00259  -1.00315
   D91       -1.02634  -0.00009   0.00002   0.00232   0.00234  -1.02400
   D92        3.13713  -0.00009   0.00002   0.00252   0.00254   3.13967
   D93        1.06093  -0.00010   0.00001   0.00225   0.00226   1.06319
   D94        1.20835   0.00008   0.00002   0.00339   0.00341   1.21176
   D95       -0.91137   0.00008   0.00002   0.00359   0.00361  -0.90775
   D96       -2.98757   0.00007   0.00002   0.00332   0.00333  -2.98424
   D97        0.76540  -0.00002   0.00008   0.00447   0.00464   0.77004
   D98        2.91886   0.00001   0.00007   0.00420   0.00417   2.92303
   D99       -1.31444   0.00000   0.00007   0.00415   0.00423  -1.31021
   D100      -1.27301  -0.00003   0.00009   0.00547   0.00565  -1.26736
   D101       0.88045   0.00000   0.00008   0.00520   0.00518   0.88564
   D102       2.93034  -0.00001   0.00008   0.00515   0.00524   2.93558
   D103       2.78180  -0.00001   0.00008   0.00459   0.00477   2.78656
   D104      -1.34793   0.00003   0.00007   0.00432   0.00430  -1.34363
   D105       0.70197   0.00001   0.00008   0.00427   0.00435   0.70632
   D106       3.10520   0.00000   0.00003   0.00171   0.00177   3.10697
   D107      -0.00326   0.00002   0.00003   0.00157   0.00157  -0.00169
   D108       2.42068   0.00008  -0.00021  -0.00272  -0.00287   2.41781
   D109      -1.61754   0.00006  -0.00023  -0.00439  -0.00457  -1.62211
   D110       0.41225   0.00005  -0.00024  -0.00561  -0.00592   0.40633
   D111       0.19201   0.00001  -0.00020  -0.00336  -0.00354   0.18848
   D112       2.43698  -0.00001  -0.00022  -0.00502  -0.00524   2.43174
   D113      -1.81641  -0.00002  -0.00023  -0.00624  -0.00659  -1.82300
   D114      -1.77509   0.00005  -0.00021  -0.00277  -0.00289  -1.77797
   D115       0.46988   0.00003  -0.00024  -0.00443  -0.00459   0.46529
   D116       2.49967   0.00002  -0.00024  -0.00565  -0.00594   2.49373
   D117       0.88154  -0.00004   0.00006  -0.00447  -0.00442   0.87712
   D118      -2.29328  -0.00006   0.00006  -0.00433  -0.00421  -2.29749
   D119       3.08243  -0.00001   0.00005  -0.00403  -0.00391   3.07852
   D120      -0.09240  -0.00003   0.00005  -0.00389  -0.00370  -0.09610
   D121      -1.20191  -0.00003   0.00007  -0.00429  -0.00425  -1.20616
   D122       1.90645  -0.00005   0.00007  -0.00415  -0.00404   1.90241
   D123       3.04817   0.00002   0.00012   0.00774   0.00786   3.05603
   D124      -0.05792   0.00004   0.00011   0.00753   0.00757  -0.05035
         Item               Value     Threshold  Converged?
 Maximum Force            0.000737     0.000450     NO 
 RMS     Force            0.000153     0.000300     YES
 Maximum Displacement     0.434758     0.001800     NO 
 RMS     Displacement     0.097871     0.001200     NO 
 Predicted change in Energy=-1.766349D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  3 07:07:13 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.025636    0.285923   -0.658986
      2          6           0        3.531532   -1.165353   -0.850634
      3          6           0        4.947156   -1.364885   -0.322121
      4          1           0        5.628311   -0.600757   -0.685993
      5          1           0        5.323542   -2.322608   -0.663572
      6          1           0        4.978952   -1.384280    0.763679
      7          6           0        2.583748   -2.215936   -0.282810
      8          1           0        1.584229   -2.153881   -0.701790
      9          1           0        2.506400   -2.141539    0.798710
     10          1           0        2.965997   -3.204173   -0.513938
     11          6           0        2.795593    0.627729    0.798101
     12          8           0        1.677301    0.677966    1.268457
     13          7           0        1.745822    0.500186   -1.357447
     14          1           0        1.727299    1.421275   -1.771243
     15          1           0        1.664970   -0.149182   -2.124288
     16         29           0        0.150020    0.556208   -0.050710
     17          1           0       -3.777408   -0.673857   -1.926377
     18          1           0       -3.570971    1.561029   -0.783920
     19          1           0       -4.424373    0.899273    0.602856
     20          6           0       -4.280988    0.800861   -0.469839
     21          6           0       -3.836528   -0.610107   -0.842290
     22          1           0       -5.003858   -1.629971    0.683895
     23          6           0       -4.844557   -1.659107   -0.387237
     24          1           0       -4.520564   -2.659557   -0.658384
     25          8           0       -2.955132   -1.097768    1.921790
     26          6           0       -2.396356   -0.916831   -0.379592
     27          1           0       -5.227573    1.025760   -0.948980
     28          7           0       -1.380859   -0.211088   -1.185657
     29          6           0       -2.107147   -0.611642    1.069860
     30          8           0       -1.126595    0.016851    1.420116
     31          1           0       -2.688695   -0.888790    2.821738
     32          1           0       -5.797068   -1.474193   -0.873264
     33         17           0       -0.377618    2.914645   -0.337658
     34          1           0        3.572055   -1.284103   -1.930874
     35          1           0        3.779809    0.960209   -1.052304
     36          8           0        3.811113    0.854750    1.578313
     37          1           0        4.652123    0.852279    1.121090
     38          1           0       -2.220495   -1.984044   -0.484266
     39          1           0       -1.082516   -0.810114   -1.938894
     40          1           0       -1.784962    0.606387   -1.620195
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548825   0.000000
     3  C    2.555559   1.524182   0.000000
     4  H    2.749699   2.177696   1.086401   0.000000
     5  H    3.476324   2.141386   1.084200   1.748759   0.000000
     6  H    2.937515   2.179211   1.086439   1.771192   1.742483
     7  C    2.568282   1.524613   2.512276   3.469975   2.768182
     8  H    2.834101   2.188911   3.475045   4.332095   3.743314
     9  H    2.878724   2.173516   2.795843   3.784796   3.179205
    10  H    3.493618   2.142425   2.710123   3.727639   2.521422
    11  C    1.514218   2.544617   3.139209   3.425785   4.151085
    12  O    2.384689   3.365493   4.170747   4.589715   5.102084
    13  N    1.473662   2.493920   3.846937   4.091045   4.609741
    14  H    2.052272   3.285334   4.497790   4.525956   5.308160
    15  H    2.046421   2.477670   3.936811   4.240364   4.499180
    16  Cu   2.951648   3.877922   5.174628   5.635054   5.952186
    17  H    6.986334   7.404012   8.897706   9.487436   9.334900
    18  H    6.719876   7.608098   9.018466   9.450381   9.706158
    19  H    7.580968   8.346960   9.685429  10.245374  10.344381
    20  C    7.327189   8.065139   9.480027  10.010268  10.101515
    21  C    6.922844   7.388957   8.831386   9.466135   9.320488
    22  H    8.363417   8.684672  10.005249  10.769349  10.437941
    23  C    8.111530   8.403415   9.796348  10.530447  10.193470
    24  H    8.100678   8.191816   9.561745  10.355630   9.849872
    25  O    6.659173   7.054623   8.219041   8.984600   8.759039
    26  C    5.560816   5.951764   7.357392   8.036732   7.851986
    27  H    8.291376   9.029538  10.470589  10.980207  11.073349
    28  N    4.465602   5.015420   6.490047   7.037753   7.048410
    29  C    5.489990   5.982440   7.229673   7.932241   7.819676
    30  O    4.651461   5.315266   6.468000   7.102527   7.170711
    31  H    6.793304   7.228695   8.271441   9.031043   8.854331
    32  H    8.999113   9.333738  10.758906  11.460247  11.154898
    33  Cl   4.312258   5.673710   6.831386   6.967824   7.748437
    34  H    2.093144   1.087502   2.117903   2.498976   2.398386
    35  H    1.085421   2.149494   2.702207   2.446989   3.648440
    36  O    2.438451   3.171556   3.135127   3.247736   4.172421
    37  H    2.476871   3.035500   2.661901   2.515910   3.703476
    38  H    5.718843   5.821537   7.196170   7.972323   7.553759
    39  H    4.440312   4.753939   6.267269   6.829992   6.704600
    40  H    4.916144   5.656535   7.133885   7.568788   7.747579
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.742953   0.000000
     8  H    3.776775   1.085557   0.000000
     9  H    2.586151   1.086831   1.761264   0.000000
    10  H    2.999384   1.084503   1.745762   1.750275   0.000000
    11  C    2.969246   3.049537   3.384440   2.784327   4.053882
    12  O    3.925373   3.406281   3.451072   2.976185   4.461914
    13  N    4.301571   3.038797   2.738626   3.493737   3.990315
    14  H    4.987004   4.022219   3.734426   4.461536   4.950754
    15  H    4.565993   2.916619   2.459438   3.636125   3.690375
    16  Cu   5.267571   3.696172   3.134557   3.681288   4.720676
    17  H    9.187760   6.748602   5.695370   7.004744   7.339687
    18  H    9.174480   7.238588   6.354793   7.290280   8.093949
    19  H    9.677964   7.720278   6.864921   7.571031   8.526609
    20  C    9.593899   7.500710   6.571535   7.505703   8.280159
    21  C    8.993952   6.641661   5.638048   6.728366   7.287753
    22  H    9.986151   7.671352   6.752591   7.528536   8.211669
    23  C    9.894516   7.449878   6.455465   7.461620   7.962916
    24  H    9.689654   7.128051   6.125854   7.195116   7.507734
    25  O    8.023278   6.065456   5.348302   5.672662   6.740139
    26  C    7.478017   5.147667   4.180808   5.188962   5.831364
    27  H   10.626130   8.483461   7.521427   8.538181   9.231261
    28  N    6.754515   4.533504   3.577753   4.772330   5.320237
    29  C    7.134669   5.138869   4.375328   4.868154   5.913241
    30  O    6.298553   4.653165   4.069782   4.271235   5.555616
    31  H    7.954491   6.260846   5.680985   5.714109   6.961557
    32  H   10.900012   8.434270   7.414508   8.496378   8.939422
    33  Cl   6.956043   5.924151   5.447146   5.930758   6.975011
    34  H    3.041383   2.135691   2.493715   3.053104   2.462049
    35  H    3.198806   3.480026   3.826355   3.829969   4.277173
    36  O    2.653438   3.794643   4.382892   3.359733   4.643985
    37  H    2.288396   3.957658   4.666033   3.697432   4.687339
    38  H    7.331379   4.814053   3.814719   4.900446   5.328160
    39  H    6.661453   4.261507   3.232285   4.706112   4.914517
    40  H    7.442858   5.370264   4.451291   5.640744   6.189975
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214222   0.000000
    13  N    2.400974   2.632807   0.000000
    14  H    2.893527   3.129662   1.009938   0.000000
    15  H    3.228353   3.492141   1.008098   1.610857   0.000000
    16  Cu   2.779326   2.021785   2.063319   2.489254   2.663152
    17  H    7.233343   6.464383   5.675221   5.891981   5.471191
    18  H    6.626234   5.704070   5.451845   5.391290   5.668906
    19  H    7.227708   6.141859   6.486399   6.614522   6.754012
    20  C    7.191359   6.207897   6.099237   6.178841   6.244534
    21  C    6.943209   6.042905   5.714961   5.995468   5.667668
    22  H    8.120448   7.092684   7.366330   7.787571   7.385925
    23  C    8.062663   7.123052   7.002638   7.388742   6.904430
    24  H    8.151917   7.298309   7.052678   7.545027   6.834595
    25  O    6.108261   5.003949   5.950279   6.473734   6.214170
    26  C    5.543370   4.674839   4.485730   4.940441   4.486381
    27  H    8.220822   7.260528   7.005092   7.014470   7.090063
    28  N    4.699112   4.020626   3.211161   3.559236   3.187779
    29  C    5.064262   4.003071   4.687574   5.187252   4.964405
    30  O    4.017914   2.884771   4.024829   4.505762   4.514776
    31  H    6.039234   4.891761   6.249783   6.777380   6.630581
    32  H    9.002520   8.067525   7.812029   8.112102   7.681324
    33  Cl   4.072985   3.435845   3.373215   2.952287   4.092830
    34  H    3.421301   4.204227   2.616798   3.278365   2.227650
    35  H    2.122081   3.144223   2.107567   2.223118   2.617717
    36  O    1.300596   2.163427   3.606914   3.985318   4.395801
    37  H    1.897749   2.983567   3.835844   4.152583   4.523106
    38  H    5.798876   5.034993   4.760831   5.370064   4.599264
    39  H    4.959664   4.485318   3.170877   3.591971   2.831939
    40  H    5.179777   4.509623   3.542139   3.608716   3.567496
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.522817   0.000000
    18  H    3.923396   2.518440   0.000000
    19  H    4.633563   3.048002   1.757658   0.000000
    20  C    4.457505   2.133047   1.086566   1.086701   0.000000
    21  C    4.228411   1.087568   2.188095   2.170768   1.525482
    22  H    5.646368   3.038396   3.793432   2.596044   2.786142
    23  C    5.474182   2.116241   3.485492   2.775274   2.525050
    24  H    5.703049   2.470444   4.327914   3.776937   3.473823
    25  O    4.033405   3.957806   3.843089   2.808279   3.329051
    26  C    2.960073   2.087794   2.771821   2.894182   2.551558
    27  H    5.472282   2.438643   1.748739   1.751948   1.084517
    28  N    2.054370   2.550739   2.845767   3.700630   3.153916
    29  C    2.777472   3.430901   3.209328   2.805440   3.015199
    30  O    2.020886   4.324686   3.635552   3.510260   3.759894
    31  H    4.289205   4.876073   4.447561   3.336643   4.028002
    32  H    6.337742   2.414252   3.765112   3.113930   2.763534
    33  Cl   2.433715   5.192297   3.496989   4.617631   4.440929
    34  H    4.316490   7.374756   7.773873   8.667743   8.255421
    35  H    3.787055   7.781112   7.380176   8.369700   8.083385
    36  O    4.018264   8.497361   7.782939   8.293173   8.347450
    37  H    4.661514   9.092477   8.470577   9.091401   9.073818
    38  H    3.501456   2.494044   3.805408   3.788460   3.464324
    39  H    2.636517   2.698364   3.626113   4.533267   3.870864
    40  H    2.491978   2.388015   2.191011   3.463269   2.755229
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.175321   0.000000
    23  C    1.524334   1.083305   0.000000
    24  H    2.168404   1.759356   1.085998   0.000000
    25  O    2.941907   2.452122   3.035891   3.398097   0.000000
    26  C    1.543459   2.904934   2.558265   2.761717   2.375148
    27  H    2.149988   3.125577   2.769615   3.763758   4.232574
    28  N    2.511460   4.316778   3.838155   4.016313   3.594546
    29  C    2.578194   3.094656   3.273184   3.606296   1.296604
    30  O    3.585429   4.276355   4.460785   4.796077   2.199454
    31  H    3.849713   3.237237   3.941910   4.313074   0.961544
    32  H    2.142737   1.754478   1.085216   1.755200   4.003827
    33  Cl   4.964131   6.564998   6.393372   6.952597   5.277134
    34  H    7.518403   8.972342   8.565208   8.306719   7.581682
    35  H    7.779370   9.320742   9.037855   9.063889   7.644602
    36  O    8.154234   9.202039   9.225154   9.315042   7.050700
    37  H    8.834628   9.979513   9.938262   9.981869   7.893930
    38  H    2.151151   3.039256   2.645883   2.403529   2.667261
    39  H    2.971049   4.788331   4.157088   4.108567   4.300502
    40  H    2.508769   4.546583   4.001721   4.367493   4.101110
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.480467   0.000000
    28  N    1.476159   4.047594   0.000000
    29  C    1.509203   4.061263   2.403184   0.000000
    30  O    2.392280   4.842369   2.628053   1.216209   0.000000
    31  H    3.214773   4.932516   4.269535   1.866571   2.285801
    32  H    3.481266   2.565116   4.603904   4.258550   5.412590
    33  Cl   4.330966   5.240579   3.390546   4.172179   3.471016
    34  H    6.177644   9.150575   5.122310   6.458323   5.915989
    35  H    6.490056   9.008213   5.293601   6.452174   5.574548
    36  O    6.745706   9.386921   5.977634   6.118384   5.010794
    37  H    7.420435  10.095726   6.545892   6.916171   5.846447
    38  H    1.086660   4.279883   2.083341   2.076450   2.971005
    39  H    2.041810   4.640244   1.007575   3.184629   3.459591
    40  H    2.057448   3.532418   1.010143   2.970488   3.166148
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.863921   0.000000
    33  Cl   5.457928   6.994227   0.000000
    34  H    7.870234   9.430543   5.980613   0.000000
    35  H    7.763282   9.883064   4.649166   2.419087   0.000000
    36  O    6.843503  10.185840   5.045748   4.116580   2.632916
    37  H    7.733767  10.889239   5.628463   3.878809   2.344402
    38  H    3.514037   3.633613   5.235919   6.011341   6.707827
    39  H    5.024901   4.878891   4.115175   4.678649   5.249980
    40  H    4.773161   4.580799   2.992252   5.689297   5.604852
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.957266   0.000000
    38  H    6.978056   7.606233   0.000000
    39  H    6.252209   6.709183   2.188391   0.000000
    40  H    6.450441   7.000798   2.861881   1.612909   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.87D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.987371    0.147800   -0.669401
      2          6           0        3.466451   -1.313074   -0.856993
      3          6           0        4.881391   -1.535114   -0.335674
      4          1           0        5.573792   -0.784860   -0.707113
      5          1           0        5.238820   -2.500932   -0.674686
      6          1           0        4.919170   -1.549972    0.750006
      7          6           0        2.503602   -2.344066   -0.278700
      8          1           0        1.502907   -2.266321   -0.692222
      9          1           0        2.433886   -2.263239    0.802877
     10          1           0        2.866997   -3.339978   -0.507280
     11          6           0        2.771896    0.500452    0.787329
     12          8           0        1.657426    0.572653    1.263858
     13          7           0        1.707487    0.381370   -1.361514
     14          1           0        1.702808    1.300690   -1.779609
     15          1           0        1.610718   -0.270059   -2.124756
     16         29           0        0.120568    0.471720   -0.045911
     17          1           0       -3.838826   -0.697524   -1.893057
     18          1           0       -3.586323    1.538700   -0.762534
     19          1           0       -4.443170    0.898646    0.632281
     20          6           0       -4.307801    0.792682   -0.440736
     21          6           0       -3.890490   -0.627653   -0.808966
     22          1           0       -5.066716   -1.619553    0.728775
     23          6           0       -4.914202   -1.656526   -0.343103
     24          1           0       -4.609502   -2.663808   -0.611307
     25          8           0       -3.001734   -1.117841    1.952310
     26          6           0       -2.453280   -0.957609   -0.353087
     27          1           0       -5.253047    1.032026   -0.915501
     28          7           0       -1.430204   -0.273716   -1.168349
     29          6           0       -2.150284   -0.650782    1.093199
     30          8           0       -1.156768   -0.038082    1.434797
     31          1           0       -2.726408   -0.909384    2.849699
     32          1           0       -5.866120   -1.457088   -0.824529
     33         17           0       -0.367032    2.837742   -0.341127
     34          1           0        3.498572   -1.437590   -1.936866
     35          1           0        3.751020    0.806797   -1.070275
     36          8           0        3.795796    0.713147    1.560594
     37          1           0        4.633952    0.693666    1.098562
     38          1           0       -2.296894   -2.028244   -0.453652
     39          1           0       -1.146876   -0.881449   -1.920408
     40          1           0       -1.822345    0.548726   -1.604473
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5837521      0.1894777      0.1719690
 Leave Link  202 at Tue Aug  3 07:07:13 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2177.9774156615 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2751
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.48D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     189
 GePol: Fraction of low-weight points (<1% of avg)   =       6.87%
 GePol: Cavity surface area                          =    366.422 Ang**2
 GePol: Cavity volume                                =    400.092 Ang**3
 Leave Link  301 at Tue Aug  3 07:07:14 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.25D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   594   594   594   594   594 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Aug  3 07:07:14 2021, MaxMem=  4294967296 cpu:        14.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  3 07:07:15 2021, MaxMem=  4294967296 cpu:         3.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31621.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999948    0.009163   -0.000551    0.004542 Ang=   1.17 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.74946563210    
 Leave Link  401 at Tue Aug  3 07:07:21 2021, MaxMem=  4294967296 cpu:       102.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22704003.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.66D-15 for   2731.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.02D-15 for   2135   1392.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2731.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.77D-11 for   2523   2504.
 E= -2905.07540901455    
 DIIS: error= 2.99D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.07540901455     IErMin= 1 ErrMin= 2.99D-03
 ErrMax= 2.99D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-02 BMatP= 5.75D-02
 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.99D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.446 Goal=   None    Shift=    0.000
 Gap=     0.447 Goal=   None    Shift=    0.000
 GapD=    0.446 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.95D-03 MaxDP=6.57D-01              OVMax= 2.28D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.32D-03    CP:  9.47D-01
 E= -2905.09564806469     Delta-E=       -0.020239050141 Rises=F Damp=F
 DIIS: error= 4.98D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09564806469     IErMin= 2 ErrMin= 4.98D-04
 ErrMax= 4.98D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-03 BMatP= 5.75D-02
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.98D-03
 Coeff-Com: -0.939D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.934D-01 0.109D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.31D-04 MaxDP=1.17D-01 DE=-2.02D-02 OVMax= 4.87D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.00D-04    CP:  9.38D-01  1.09D+00
 E= -2905.09623157222     Delta-E=       -0.000583507526 Rises=F Damp=F
 DIIS: error= 3.76D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09623157222     IErMin= 3 ErrMin= 3.76D-04
 ErrMax= 3.76D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-04 BMatP= 1.61D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.76D-03
 Coeff-Com: -0.616D-01 0.522D+00 0.539D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.614D-01 0.520D+00 0.541D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.08D-05 MaxDP=1.14D-02 DE=-5.84D-04 OVMax= 2.51D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.50D-05    CP:  9.38D-01  1.09D+00  8.91D-01
 E= -2905.09640146316     Delta-E=       -0.000169890943 Rises=F Damp=F
 DIIS: error= 1.62D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09640146316     IErMin= 4 ErrMin= 1.62D-04
 ErrMax= 1.62D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-05 BMatP= 9.77D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03
 Coeff-Com: -0.631D-02 0.428D-02 0.186D+00 0.816D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.630D-02 0.428D-02 0.186D+00 0.816D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.05D-05 MaxDP=6.19D-03 DE=-1.70D-04 OVMax= 2.30D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.21D-05    CP:  9.38D-01  1.09D+00  9.36D-01  1.02D+00
 E= -2905.09642579741     Delta-E=       -0.000024334250 Rises=F Damp=F
 DIIS: error= 1.49D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09642579741     IErMin= 5 ErrMin= 1.49D-04
 ErrMax= 1.49D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-05 BMatP= 7.36D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03
 Coeff-Com:  0.276D-02-0.510D-01 0.458D-01 0.440D+00 0.563D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.275D-02-0.509D-01 0.458D-01 0.439D+00 0.563D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.59D-05 MaxDP=3.18D-03 DE=-2.43D-05 OVMax= 1.49D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.59D-06    CP:  9.38D-01  1.09D+00  9.38D-01  1.13D+00  1.07D+00
 E= -2905.09643622197     Delta-E=       -0.000010424557 Rises=F Damp=F
 DIIS: error= 1.41D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09643622197     IErMin= 6 ErrMin= 1.41D-04
 ErrMax= 1.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-06 BMatP= 2.51D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03
 Coeff-Com:  0.165D-02-0.152D-01-0.152D-01 0.820D-02 0.179D+00 0.841D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.165D-02-0.152D-01-0.152D-01 0.819D-02 0.179D+00 0.842D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.77D-06 MaxDP=1.19D-03 DE=-1.04D-05 OVMax= 2.05D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.02D-06    CP:  9.38D-01  1.09D+00  9.38D-01  1.19D+00  1.18D+00
                    CP:  1.37D+00
 E= -2905.09644684695     Delta-E=       -0.000010624980 Rises=F Damp=F
 DIIS: error= 1.31D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09644684695     IErMin= 7 ErrMin= 1.31D-04
 ErrMax= 1.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-06 BMatP= 7.86D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03
 Coeff-Com: -0.102D-02 0.267D-01-0.375D-01-0.285D+00-0.302D+00 0.389D+00
 Coeff-Com:  0.121D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.102D-02 0.267D-01-0.375D-01-0.284D+00-0.302D+00 0.388D+00
 Coeff:      0.121D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.30D-05 MaxDP=1.80D-03 DE=-1.06D-05 OVMax= 3.73D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.54D-06    CP:  9.38D-01  1.09D+00  9.35D-01  1.24D+00  1.45D+00
                    CP:  2.03D+00  2.17D+00
 E= -2905.09646418338     Delta-E=       -0.000017336438 Rises=F Damp=F
 DIIS: error= 1.12D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09646418338     IErMin= 8 ErrMin= 1.12D-04
 ErrMax= 1.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-06 BMatP= 6.33D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03
 Coeff-Com: -0.294D-02 0.385D-01-0.202D-02-0.177D+00-0.431D+00-0.898D+00
 Coeff-Com:  0.606D+00 0.187D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.294D-02 0.384D-01-0.202D-02-0.177D+00-0.430D+00-0.897D+00
 Coeff:      0.606D+00 0.187D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.81D-05 MaxDP=2.95D-03 DE=-1.73D-05 OVMax= 8.01D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.31D-05    CP:  9.38D-01  1.09D+00  9.21D-01  1.37D+00  1.93D+00
                    CP:  3.00D+00  3.00D+00  2.88D+00
 E= -2905.09649353268     Delta-E=       -0.000029349292 Rises=F Damp=F
 DIIS: error= 7.22D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09649353268     IErMin= 9 ErrMin= 7.22D-05
 ErrMax= 7.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 4.62D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.332D-03-0.843D-02 0.336D-01 0.192D+00 0.110D+00-0.784D+00
 Coeff-Com: -0.865D+00 0.803D+00 0.152D+01
 Coeff:     -0.332D-03-0.843D-02 0.336D-01 0.192D+00 0.110D+00-0.784D+00
 Coeff:     -0.865D+00 0.803D+00 0.152D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.02D-05 MaxDP=3.29D-03 DE=-2.93D-05 OVMax= 8.78D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.89D-05    CP:  9.38D-01  1.09D+00  9.33D-01  1.44D+00  2.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.57D+00
 E= -2905.09651151308     Delta-E=       -0.000017980406 Rises=F Damp=F
 DIIS: error= 2.49D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09651151308     IErMin=10 ErrMin= 2.49D-05
 ErrMax= 2.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-07 BMatP= 2.21D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.874D-03-0.167D-01 0.135D-01 0.133D+00 0.200D+00-0.257D-01
 Coeff-Com: -0.484D+00-0.365D+00 0.583D+00 0.961D+00
 Coeff:      0.874D-03-0.167D-01 0.135D-01 0.133D+00 0.200D+00-0.257D-01
 Coeff:     -0.484D+00-0.365D+00 0.583D+00 0.961D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.24D-05 MaxDP=1.52D-03 DE=-1.80D-05 OVMax= 3.25D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.68D-06    CP:  9.38D-01  1.09D+00  9.36D-01  1.47D+00  2.42D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.35D+00
 E= -2905.09651407954     Delta-E=       -0.000002566457 Rises=F Damp=F
 DIIS: error= 1.37D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09651407954     IErMin=11 ErrMin= 1.37D-05
 ErrMax= 1.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 5.96D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-03-0.138D-02-0.258D-02-0.955D-02 0.190D-01 0.916D-01
 Coeff-Com:  0.852D-01-0.186D+00-0.156D+00 0.134D+00 0.103D+01
 Coeff:      0.186D-03-0.138D-02-0.258D-02-0.955D-02 0.190D-01 0.916D-01
 Coeff:      0.852D-01-0.186D+00-0.156D+00 0.134D+00 0.103D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.65D-06 MaxDP=4.04D-04 DE=-2.57D-06 OVMax= 8.17D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.34D-06    CP:  9.38D-01  1.09D+00  9.40D-01  1.48D+00  2.46D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
                    CP:  1.46D+00
 E= -2905.09651447293     Delta-E=       -0.000000393395 Rises=F Damp=F
 DIIS: error= 1.42D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09651447293     IErMin=11 ErrMin= 1.37D-05
 ErrMax= 1.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-08 BMatP= 1.61D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-03 0.412D-02-0.386D-02-0.378D-01-0.450D-01 0.202D-01
 Coeff-Com:  0.158D+00 0.395D-01-0.192D+00-0.215D+00 0.356D+00 0.916D+00
 Coeff:     -0.192D-03 0.412D-02-0.386D-02-0.378D-01-0.450D-01 0.202D-01
 Coeff:      0.158D+00 0.395D-01-0.192D+00-0.215D+00 0.356D+00 0.916D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.70D-06 MaxDP=2.25D-04 DE=-3.93D-07 OVMax= 3.59D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.13D-07    CP:  9.38D-01  1.09D+00  9.39D-01  1.48D+00  2.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.48D+00
                    CP:  1.73D+00  1.31D+00
 E= -2905.09651467268     Delta-E=       -0.000000199751 Rises=F Damp=F
 DIIS: error= 1.36D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09651467268     IErMin=13 ErrMin= 1.36D-05
 ErrMax= 1.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-08 BMatP= 9.92D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.572D-04 0.314D-03 0.116D-02 0.495D-02-0.358D-02-0.329D-01
 Coeff-Com: -0.383D-01 0.597D-01 0.660D-01-0.389D-01-0.378D+00 0.531D-01
 Coeff-Com:  0.131D+01
 Coeff:     -0.572D-04 0.314D-03 0.116D-02 0.495D-02-0.358D-02-0.329D-01
 Coeff:     -0.383D-01 0.597D-01 0.660D-01-0.389D-01-0.378D+00 0.531D-01
 Coeff:      0.131D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.39D-06 MaxDP=1.61D-04 DE=-2.00D-07 OVMax= 3.06D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.27D-07    CP:  9.38D-01  1.09D+00  9.40D-01  1.49D+00  2.49D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  1.88D+00  1.65D+00  1.81D+00
 E= -2905.09651486341     Delta-E=       -0.000000190724 Rises=F Damp=F
 DIIS: error= 1.15D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09651486341     IErMin=14 ErrMin= 1.15D-05
 ErrMax= 1.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-08 BMatP= 6.92D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.185D-03-0.416D-02 0.377D-02 0.405D-01 0.429D-01-0.710D-02
 Coeff-Com: -0.190D+00-0.235D-01 0.218D+00 0.235D+00-0.636D+00-0.128D+01
 Coeff-Com:  0.695D+00 0.190D+01
 Coeff:      0.185D-03-0.416D-02 0.377D-02 0.405D-01 0.429D-01-0.710D-02
 Coeff:     -0.190D+00-0.235D-01 0.218D+00 0.235D+00-0.636D+00-0.128D+01
 Coeff:      0.695D+00 0.190D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.62D-06 MaxDP=3.08D-04 DE=-1.91D-07 OVMax= 8.05D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.59D-07    CP:  9.38D-01  1.09D+00  9.39D-01  1.49D+00  2.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  2.17D+00  2.28D+00  3.00D+00  2.63D+00
 E= -2905.09651518147     Delta-E=       -0.000000318068 Rises=F Damp=F
 DIIS: error= 6.61D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09651518147     IErMin=15 ErrMin= 6.61D-06
 ErrMax= 6.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-08 BMatP= 5.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.939D-04-0.144D-02-0.100D-03 0.914D-02 0.140D-01 0.350D-01
 Coeff-Com: -0.402D-01-0.471D-01 0.190D-01 0.118D+00-0.481D-01-0.768D+00
 Coeff-Com: -0.539D+00 0.110D+01 0.115D+01
 Coeff:      0.939D-04-0.144D-02-0.100D-03 0.914D-02 0.140D-01 0.350D-01
 Coeff:     -0.402D-01-0.471D-01 0.190D-01 0.118D+00-0.481D-01-0.768D+00
 Coeff:     -0.539D+00 0.110D+01 0.115D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.23D-06 MaxDP=2.66D-04 DE=-3.18D-07 OVMax= 7.26D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.55D-07    CP:  9.38D-01  1.09D+00  9.39D-01  1.50D+00  2.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  2.43D+00  2.74D+00  3.00D+00  3.00D+00  2.16D+00
 E= -2905.09651531232     Delta-E=       -0.000000130842 Rises=F Damp=F
 DIIS: error= 1.88D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09651531232     IErMin=16 ErrMin= 1.88D-06
 ErrMax= 1.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-09 BMatP= 2.24D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.238D-04 0.708D-03-0.103D-02-0.793D-02-0.609D-02 0.892D-02
 Coeff-Com:  0.396D-01-0.907D-02-0.499D-01-0.255D-01 0.166D+00 0.119D+00
 Coeff-Com: -0.328D+00-0.245D+00 0.312D+00 0.103D+01
 Coeff:     -0.238D-04 0.708D-03-0.103D-02-0.793D-02-0.609D-02 0.892D-02
 Coeff:      0.396D-01-0.907D-02-0.499D-01-0.255D-01 0.166D+00 0.119D+00
 Coeff:     -0.328D+00-0.245D+00 0.312D+00 0.103D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.26D-07 MaxDP=1.07D-04 DE=-1.31D-07 OVMax= 2.58D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.57D-07    CP:  9.38D-01  1.09D+00  9.39D-01  1.50D+00  2.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  2.49D+00  2.92D+00  3.00D+00  3.00D+00  2.59D+00
                    CP:  1.36D+00
 E= -2905.09651532540     Delta-E=       -0.000000013079 Rises=F Damp=F
 DIIS: error= 4.78D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09651532540     IErMin=17 ErrMin= 4.78D-07
 ErrMax= 4.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-10 BMatP= 3.35D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-04 0.377D-03-0.406D-03-0.366D-02-0.401D-02 0.215D-02
 Coeff-Com:  0.146D-01 0.223D-02-0.210D-01-0.191D-01 0.786D-01 0.147D+00
 Coeff-Com: -0.608D-01-0.242D+00-0.459D-01 0.368D+00 0.784D+00
 Coeff:     -0.158D-04 0.377D-03-0.406D-03-0.366D-02-0.401D-02 0.215D-02
 Coeff:      0.146D-01 0.223D-02-0.210D-01-0.191D-01 0.786D-01 0.147D+00
 Coeff:     -0.608D-01-0.242D+00-0.459D-01 0.368D+00 0.784D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.46D-07 MaxDP=4.63D-05 DE=-1.31D-08 OVMax= 3.71D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.17D-07    CP:  9.38D-01  1.09D+00  9.39D-01  1.50D+00  2.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  2.51D+00  2.92D+00  3.00D+00  3.00D+00  2.69D+00
                    CP:  1.43D+00  1.18D+00
 E= -2905.09651532603     Delta-E=       -0.000000000638 Rises=F Damp=F
 DIIS: error= 1.89D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09651532603     IErMin=18 ErrMin= 1.89D-07
 ErrMax= 1.89D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 7.64D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.270D-05-0.599D-04 0.316D-04 0.678D-03-0.281D-03 0.234D-02
 Coeff-Com: -0.649D-02 0.249D-02 0.227D-02 0.269D-02-0.123D-01 0.446D-03
 Coeff-Com:  0.429D-01 0.141D-01-0.624D-01-0.154D+00 0.507D-01 0.112D+01
 Coeff:      0.270D-05-0.599D-04 0.316D-04 0.678D-03-0.281D-03 0.234D-02
 Coeff:     -0.649D-02 0.249D-02 0.227D-02 0.269D-02-0.123D-01 0.446D-03
 Coeff:      0.429D-01 0.141D-01-0.624D-01-0.154D+00 0.507D-01 0.112D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.24D-07 MaxDP=1.95D-05 DE=-6.38D-10 OVMax= 8.85D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.77D-08    CP:  9.38D-01  1.09D+00  9.39D-01  1.50D+00  2.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  2.51D+00  2.91D+00  3.00D+00  3.00D+00  2.71D+00
                    CP:  1.45D+00  1.36D+00  1.38D+00
 E= -2905.09651532608     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 9.17D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.09651532608     IErMin=19 ErrMin= 9.17D-08
 ErrMax= 9.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-11 BMatP= 1.37D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.245D-05-0.631D-04 0.639D-04 0.684D-03 0.517D-03 0.240D-04
 Coeff-Com: -0.354D-02 0.473D-03 0.379D-02 0.316D-02-0.166D-01-0.243D-01
 Coeff-Com:  0.248D-01 0.415D-01-0.119D-01-0.993D-01-0.102D+00 0.364D+00
 Coeff-Com:  0.818D+00
 Coeff:      0.245D-05-0.631D-04 0.639D-04 0.684D-03 0.517D-03 0.240D-04
 Coeff:     -0.354D-02 0.473D-03 0.379D-02 0.316D-02-0.166D-01-0.243D-01
 Coeff:      0.248D-01 0.415D-01-0.119D-01-0.993D-01-0.102D+00 0.364D+00
 Coeff:      0.818D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.26D-08 MaxDP=7.67D-06 DE=-5.09D-11 OVMax= 1.83D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.67D-08    CP:  9.38D-01  1.09D+00  9.39D-01  1.50D+00  2.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  2.51D+00  2.91D+00  3.00D+00  3.00D+00  2.71D+00
                    CP:  1.45D+00  1.39D+00  1.48D+00  1.25D+00
 E= -2905.09651532618     Delta-E=       -0.000000000093 Rises=F Damp=F
 DIIS: error= 7.94D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09651532618     IErMin=20 ErrMin= 7.94D-08
 ErrMax= 7.94D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-12 BMatP= 2.20D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-07-0.591D-05 0.159D-04 0.853D-04 0.220D-03-0.622D-03
 Coeff-Com:  0.190D-03-0.195D-03 0.923D-03 0.335D-03-0.395D-02-0.878D-02
 Coeff-Com:  0.239D-02 0.117D-01 0.599D-02-0.636D-02-0.392D-01-0.577D-01
 Coeff-Com:  0.284D+00 0.811D+00
 Coeff:     -0.105D-07-0.591D-05 0.159D-04 0.853D-04 0.220D-03-0.622D-03
 Coeff:      0.190D-03-0.195D-03 0.923D-03 0.335D-03-0.395D-02-0.878D-02
 Coeff:      0.239D-02 0.117D-01 0.599D-02-0.636D-02-0.392D-01-0.577D-01
 Coeff:      0.284D+00 0.811D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.69D-08 MaxDP=4.60D-06 DE=-9.28D-11 OVMax= 1.63D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.09651532628     Delta-E=       -0.000000000106 Rises=F Damp=F
 DIIS: error= 7.03D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09651532628     IErMin=20 ErrMin= 7.03D-08
 ErrMax= 7.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-12 BMatP= 6.73D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.794D-05-0.126D-04-0.116D-03-0.105D-03 0.134D-03 0.491D-03
 Coeff-Com: -0.777D-04-0.826D-03-0.531D-03 0.409D-02 0.646D-02-0.630D-02
 Coeff-Com: -0.104D-01 0.213D-02 0.231D-01 0.279D-01-0.811D-01-0.255D+00
 Coeff-Com: -0.100D+00 0.139D+01
 Coeff:      0.794D-05-0.126D-04-0.116D-03-0.105D-03 0.134D-03 0.491D-03
 Coeff:     -0.777D-04-0.826D-03-0.531D-03 0.409D-02 0.646D-02-0.630D-02
 Coeff:     -0.104D-01 0.213D-02 0.231D-01 0.279D-01-0.811D-01-0.255D+00
 Coeff:     -0.100D+00 0.139D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.96D-08 MaxDP=3.26D-06 DE=-1.06D-10 OVMax= 2.43D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.95D-08    CP:  1.00D+00
 E= -2905.09651532633     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 6.12D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09651532633     IErMin=20 ErrMin= 6.12D-08
 ErrMax= 6.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 2.84D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.284D-05-0.361D-05-0.616D-04 0.248D-03-0.244D-03 0.848D-04
 Coeff-Com: -0.206D-03 0.369D-04 0.112D-02 0.298D-02-0.173D-03-0.372D-02
 Coeff-Com: -0.301D-02-0.101D-02 0.136D-01 0.382D-01-0.970D-01-0.370D+00
 Coeff-Com: -0.175D+00 0.159D+01
 Coeff:     -0.284D-05-0.361D-05-0.616D-04 0.248D-03-0.244D-03 0.848D-04
 Coeff:     -0.206D-03 0.369D-04 0.112D-02 0.298D-02-0.173D-03-0.372D-02
 Coeff:     -0.301D-02-0.101D-02 0.136D-01 0.382D-01-0.970D-01-0.370D+00
 Coeff:     -0.175D+00 0.159D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.35D-08 MaxDP=3.40D-06 DE=-4.91D-11 OVMax= 3.15D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  9.15D-09    CP:  1.00D+00  1.46D+00
 E= -2905.09651532639     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 4.70D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09651532639     IErMin=20 ErrMin= 4.70D-08
 ErrMax= 4.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 1.82D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-04 0.156D-04-0.400D-04-0.870D-04 0.414D-04 0.336D-03
 Coeff-Com:  0.173D-03-0.259D-02-0.423D-02 0.436D-02 0.714D-02-0.172D-02
 Coeff-Com: -0.166D-01-0.200D-01 0.665D-01 0.195D+00 0.421D-01-0.121D+01
 Coeff-Com:  0.232D+00 0.171D+01
 Coeff:      0.173D-04 0.156D-04-0.400D-04-0.870D-04 0.414D-04 0.336D-03
 Coeff:      0.173D-03-0.259D-02-0.423D-02 0.436D-02 0.714D-02-0.172D-02
 Coeff:     -0.166D-01-0.200D-01 0.665D-01 0.195D+00 0.421D-01-0.121D+01
 Coeff:      0.232D+00 0.171D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.50D-08 MaxDP=2.98D-06 DE=-5.46D-11 OVMax= 4.39D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.50D-09    CP:  1.00D+00  1.55D+00  2.25D+00
 E= -2905.09651532652     Delta-E=       -0.000000000133 Rises=F Damp=F
 DIIS: error= 2.86D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09651532652     IErMin=20 ErrMin= 2.86D-08
 ErrMax= 2.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-13 BMatP= 1.14D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.424D-04-0.121D-03 0.168D-03-0.896D-04 0.114D-03 0.470D-04
 Coeff-Com: -0.953D-03-0.290D-02 0.233D-03 0.414D-02 0.224D-02-0.229D-02
 Coeff-Com: -0.136D-01-0.144D-01 0.999D-01 0.251D+00-0.103D+00-0.100D+01
 Coeff-Com:  0.306D+00 0.148D+01
 Coeff:      0.424D-04-0.121D-03 0.168D-03-0.896D-04 0.114D-03 0.470D-04
 Coeff:     -0.953D-03-0.290D-02 0.233D-03 0.414D-02 0.224D-02-0.229D-02
 Coeff:     -0.136D-01-0.144D-01 0.999D-01 0.251D+00-0.103D+00-0.100D+01
 Coeff:      0.306D+00 0.148D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.24D-09 MaxDP=1.55D-06 DE=-1.33D-10 OVMax= 3.74D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.42D-09    CP:  1.00D+00  1.65D+00  2.89D+00  1.43D+00
 E= -2905.09651532644     Delta-E=        0.000000000076 Rises=F Damp=F
 DIIS: error= 1.21D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09651532652     IErMin=20 ErrMin= 1.21D-08
 ErrMax= 1.21D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-13 BMatP= 4.83D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.164D-04 0.398D-05-0.249D-04-0.105D-03-0.144D-04 0.100D-02
 Coeff-Com:  0.147D-02-0.187D-02-0.247D-02 0.877D-03 0.625D-02 0.711D-02
 Coeff-Com: -0.260D-01-0.746D-01-0.991D-02 0.480D+00-0.128D+00-0.676D+00
 Coeff-Com:  0.529D-01 0.137D+01
 Coeff:      0.164D-04 0.398D-05-0.249D-04-0.105D-03-0.144D-04 0.100D-02
 Coeff:      0.147D-02-0.187D-02-0.247D-02 0.877D-03 0.625D-02 0.711D-02
 Coeff:     -0.260D-01-0.746D-01-0.991D-02 0.480D+00-0.128D+00-0.676D+00
 Coeff:      0.529D-01 0.137D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.55D-09 MaxDP=1.16D-06 DE= 7.64D-11 OVMax= 1.86D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.72D-09    CP:  1.00D+00  1.80D+00  2.76D+00  1.37D+00  2.03D+00
 E= -2905.09651532640     Delta-E=        0.000000000040 Rises=F Damp=F
 DIIS: error= 3.92D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.09651532652     IErMin=20 ErrMin= 3.92D-09
 ErrMax= 3.92D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-14 BMatP= 1.34D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.835D-05 0.511D-05-0.253D-04-0.359D-04 0.340D-03 0.762D-03
 Coeff-Com: -0.347D-03-0.140D-02-0.602D-04 0.255D-02 0.326D-02-0.795D-02
 Coeff-Com: -0.247D-01-0.302D-01 0.649D-01 0.182D+00-0.132D+00-0.333D+00
 Coeff-Com:  0.142D+00 0.113D+01
 Coeff:     -0.835D-05 0.511D-05-0.253D-04-0.359D-04 0.340D-03 0.762D-03
 Coeff:     -0.347D-03-0.140D-02-0.602D-04 0.255D-02 0.326D-02-0.795D-02
 Coeff:     -0.247D-01-0.302D-01 0.649D-01 0.182D+00-0.132D+00-0.333D+00
 Coeff:      0.142D+00 0.113D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.21D-09 MaxDP=7.79D-07 DE= 4.00D-11 OVMax= 5.66D-07

 Error on total polarization charges =  0.01678
 SCF Done:  E(UBHandHLYP) =  -2905.09651533     A.U. after   26 cycles
            NFock= 26  Conv=0.32D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900677390327D+03 PE=-1.122987878658D+04 EE= 3.246127465269D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Aug  3 07:20:24 2021, MaxMem=  4294967296 cpu:     12456.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.88016437D+02


 **** Warning!!: The largest beta MO coefficient is  0.87331525D+02

 Leave Link  801 at Tue Aug  3 07:20:24 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Aug  3 07:20:26 2021, MaxMem=  4294967296 cpu:        30.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  3 07:20:27 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  3 07:35:10 2021, MaxMem=  4294967296 cpu:     14104.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 1.36D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.15D+01 4.25D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.15D-01 1.03D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.59D-03 4.08D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.37D-05 6.97D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.94D-07 4.97D-05.
    109 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.72D-09 2.94D-06.
     40 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.82D-11 4.04D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.21D-13 2.25D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 6.48D-15 4.80D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 8.01D-16 1.46D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   877 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.31 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  3 09:00:01 2021, MaxMem=  4294967296 cpu:     81249.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     268
 Leave Link  701 at Tue Aug  3 09:00:20 2021, MaxMem=  4294967296 cpu:       303.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  3 09:00:20 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  3 09:10:33 2021, MaxMem=  4294967296 cpu:      9779.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.93403302D+00-4.73317010D+00-2.44601222D+00
 Polarizability= 2.42816969D+02 4.87413993D+00 2.07036546D+02
                -1.91302240D-01 8.31940869D-01 1.99070470D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000245844   -0.000033176    0.000254306
      2        6          -0.000151039   -0.000021386    0.000136696
      3        6           0.000080903    0.000050132   -0.000001112
      4        1           0.000100810    0.000026720    0.000064907
      5        1           0.000006012   -0.000033481    0.000021156
      6        1           0.000291404    0.000070780   -0.000059399
      7        6          -0.000266490   -0.000123939    0.000030410
      8        1           0.000523315   -0.000011271    0.000266898
      9        1          -0.000157866   -0.000136513    0.000022682
     10        1          -0.000001120   -0.000028390   -0.000021755
     11        6          -0.000281650    0.000222775    0.000119278
     12        8           0.000795064    0.000139993   -0.000228428
     13        7           0.000708353    0.000274356   -0.000050429
     14        1           0.000194307    0.000134132    0.000258361
     15        1          -0.000778512   -0.000289480   -0.000073337
     16       29          -0.000722473   -0.000588352   -0.000798463
     17        1          -0.000033097    0.000093455   -0.000068457
     18        1          -0.000063342   -0.000012802   -0.000008441
     19        1          -0.000005098   -0.000045769   -0.000014332
     20        6          -0.000057935    0.000057289   -0.000025895
     21        6          -0.000007053    0.000060788   -0.000015656
     22        1           0.000009570   -0.000006527    0.000015607
     23        6           0.000022076   -0.000010297    0.000003753
     24        1          -0.000032170   -0.000016964    0.000010391
     25        8          -0.000021766   -0.000032149    0.000051175
     26        6          -0.000009978    0.000033119   -0.000072187
     27        1          -0.000038058   -0.000013764    0.000028120
     28        7          -0.000178575   -0.000271070   -0.000298597
     29        6           0.000019580   -0.000141856    0.000227605
     30        8           0.000229164    0.000069309    0.000403070
     31        1          -0.000044420    0.000006320   -0.000015191
     32        1           0.000006903    0.000013263   -0.000002456
     33       17           0.000042038    0.000126533    0.000097471
     34        1           0.000035203    0.000139280   -0.000076922
     35        1          -0.000015234   -0.000095202   -0.000087457
     36        8          -0.000267096    0.000029137    0.000081165
     37        1          -0.000106550   -0.000146517   -0.000209041
     38        1           0.000020510    0.000240516    0.000005840
     39        1           0.000437656    0.000318069   -0.000062523
     40        1          -0.000037501   -0.000047062    0.000091188
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000798463 RMS     0.000216894
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  3 09:10:34 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000855849 RMS     0.000173465
 Search for a local minimum.
 Step number   7 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .17347D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0 -1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00063   0.00183   0.00204   0.00216   0.00281
     Eigenvalues ---    0.00301   0.00354   0.00389   0.00402   0.00435
     Eigenvalues ---    0.00628   0.00748   0.01085   0.01239   0.01258
     Eigenvalues ---    0.01487   0.01646   0.01818   0.01964   0.02799
     Eigenvalues ---    0.03161   0.03350   0.03545   0.03610   0.03854
     Eigenvalues ---    0.04032   0.04138   0.04502   0.04552   0.04567
     Eigenvalues ---    0.04614   0.04722   0.04724   0.04776   0.04793
     Eigenvalues ---    0.04840   0.04863   0.04907   0.04931   0.05002
     Eigenvalues ---    0.05018   0.05056   0.05124   0.05385   0.05534
     Eigenvalues ---    0.05787   0.05838   0.06012   0.06596   0.07692
     Eigenvalues ---    0.08099   0.09100   0.09826   0.12639   0.12723
     Eigenvalues ---    0.12902   0.13053   0.13202   0.13785   0.14213
     Eigenvalues ---    0.14316   0.14715   0.15186   0.15594   0.15702
     Eigenvalues ---    0.15857   0.16092   0.16734   0.17099   0.17606
     Eigenvalues ---    0.18840   0.19474   0.19768   0.20881   0.21369
     Eigenvalues ---    0.22298   0.24517   0.25132   0.27436   0.28621
     Eigenvalues ---    0.30130   0.30567   0.31607   0.32046   0.32192
     Eigenvalues ---    0.32427   0.33883   0.34251   0.34991   0.35019
     Eigenvalues ---    0.35044   0.35124   0.35153   0.35189   0.35315
     Eigenvalues ---    0.35327   0.35505   0.35555   0.36023   0.36095
     Eigenvalues ---    0.36227   0.36257   0.37049   0.37159   0.46813
     Eigenvalues ---    0.46923   0.47661   0.47788   0.49657   0.50309
     Eigenvalues ---    0.54943   0.55559   0.80899   0.82224
 RFO step:  Lambda=-1.07876136D-04 EMin= 6.26079955D-04
 Quintic linear search produced a step of -0.14856.
 Iteration  1 RMS(Cart)=  0.02310072 RMS(Int)=  0.00018848
 Iteration  2 RMS(Cart)=  0.00026031 RMS(Int)=  0.00008061
 Iteration  3 RMS(Cart)=  0.00000010 RMS(Int)=  0.00008061
 ITry= 1 IFail=0 DXMaxC= 1.04D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92686   0.00018  -0.00017  -0.00006  -0.00023   2.92662
    R2        2.86146  -0.00013  -0.00013  -0.00065  -0.00103   2.86043
    R3        2.78482   0.00023   0.00005  -0.00083  -0.00084   2.78398
    R4        2.05115  -0.00004  -0.00009   0.00000  -0.00009   2.05106
    R5        2.88029   0.00044   0.00019   0.00124   0.00144   2.88172
    R6        2.88110   0.00026  -0.00005  -0.00018  -0.00023   2.88087
    R7        2.05508   0.00006  -0.00006   0.00029   0.00023   2.05532
    R8        2.05300   0.00006   0.00004   0.00003   0.00007   2.05307
    R9        2.04884   0.00003  -0.00001   0.00015   0.00013   2.04897
   R10        2.05307  -0.00005   0.00004   0.00006   0.00010   2.05317
   R11        2.05141  -0.00058  -0.00013  -0.00125  -0.00138   2.05003
   R12        2.05381   0.00002   0.00004   0.00001   0.00005   2.05386
   R13        2.04941   0.00003   0.00002   0.00008   0.00010   2.04951
   R14        2.29455  -0.00052  -0.00012  -0.00092  -0.00119   2.29336
   R15        2.45777  -0.00039   0.00005  -0.00011  -0.00006   2.45771
   R16        3.82062   0.00020  -0.00187   0.00671   0.00495   3.82557
   R17        1.90851   0.00001  -0.00015   0.00005  -0.00010   1.90841
   R18        1.90503   0.00030   0.00005   0.00064   0.00069   1.90572
   R19        3.89911  -0.00020   0.00238   0.00146   0.00404   3.90315
   R20        3.88220  -0.00016  -0.00229  -0.00794  -0.01038   3.87181
   R21        3.81892   0.00020   0.00323  -0.00016   0.00295   3.82187
   R22        4.59905   0.00010  -0.00117   0.00587   0.00471   4.60376
   R23        2.05521   0.00006   0.00002   0.00015   0.00018   2.05538
   R24        2.05331  -0.00005   0.00001  -0.00019  -0.00018   2.05313
   R25        2.05357  -0.00002   0.00000  -0.00005  -0.00005   2.05352
   R26        2.88274   0.00003   0.00001   0.00003   0.00003   2.88278
   R27        2.04944   0.00002   0.00000   0.00006   0.00006   2.04950
   R28        2.88057   0.00001   0.00000   0.00011   0.00011   2.88068
   R29        2.91672   0.00023   0.00001   0.00054   0.00055   2.91727
   R30        2.04715   0.00001   0.00000   0.00004   0.00004   2.04719
   R31        2.05224   0.00000  -0.00001  -0.00001  -0.00002   2.05222
   R32        2.05076   0.00000   0.00000  -0.00001  -0.00001   2.05075
   R33        2.45023   0.00008   0.00016  -0.00009   0.00007   2.45029
   R34        1.81705  -0.00003  -0.00002  -0.00001  -0.00003   1.81703
   R35        2.78954   0.00002   0.00009   0.00024   0.00040   2.78994
   R36        2.85198   0.00030   0.00030   0.00160   0.00211   2.85410
   R37        2.05349  -0.00023  -0.00003  -0.00057  -0.00060   2.05289
   R38        1.90404  -0.00001  -0.00003  -0.00012  -0.00015   1.90389
   R39        1.90889  -0.00006   0.00003  -0.00015  -0.00012   1.90878
   R40        2.29830   0.00016  -0.00006   0.00040   0.00045   2.29875
   R41        1.80897   0.00001   0.00005  -0.00010  -0.00005   1.80892
    A1        1.96082  -0.00029   0.00041   0.00082   0.00128   1.96209
    A2        1.94041   0.00086   0.00124   0.00515   0.00639   1.94680
    A3        1.88631  -0.00031  -0.00077  -0.00350  -0.00427   1.88205
    A4        1.86640  -0.00023   0.00076  -0.00316  -0.00243   1.86398
    A5        1.89022   0.00026  -0.00094   0.00229   0.00133   1.89155
    A6        1.91915  -0.00030  -0.00079  -0.00165  -0.00242   1.91673
    A7        1.96398  -0.00021  -0.00032  -0.00180  -0.00213   1.96184
    A8        1.97855   0.00035   0.00028   0.00302   0.00331   1.98185
    A9        1.81049  -0.00011   0.00000  -0.00144  -0.00144   1.80904
   A10        1.93695  -0.00006  -0.00017   0.00254   0.00237   1.93932
   A11        1.87081  -0.00001  -0.00024  -0.00214  -0.00239   1.86842
   A12        1.89428   0.00002   0.00046  -0.00078  -0.00032   1.89396
   A13        1.95423   0.00005  -0.00013  -0.00033  -0.00046   1.95377
   A14        1.90590  -0.00006   0.00021  -0.00050  -0.00029   1.90561
   A15        1.95634   0.00038   0.00013   0.00298   0.00311   1.95946
   A16        1.87357  -0.00002   0.00012   0.00063   0.00075   1.87432
   A17        1.90598  -0.00025   0.00010  -0.00167  -0.00157   1.90441
   A18        1.86379  -0.00012  -0.00045  -0.00124  -0.00169   1.86210
   A19        1.97061  -0.00005   0.00054  -0.00321  -0.00267   1.96794
   A20        1.94732   0.00030  -0.00021   0.00290   0.00269   1.95001
   A21        1.90650  -0.00004  -0.00004   0.00015   0.00011   1.90661
   A22        1.89086  -0.00014  -0.00029  -0.00016  -0.00044   1.89042
   A23        1.86959   0.00001   0.00002   0.00021   0.00023   1.86981
   A24        1.87501  -0.00009  -0.00004   0.00015   0.00011   1.87512
   A25        2.12001   0.00016   0.00049  -0.00110  -0.00064   2.11937
   A26        2.09213  -0.00017  -0.00028   0.00046   0.00020   2.09232
   A27        2.07091   0.00002  -0.00020   0.00062   0.00044   2.07134
   A28        2.02694   0.00004   0.00110   0.00175   0.00324   2.03018
   A29        1.92061  -0.00031  -0.00025  -0.00391  -0.00422   1.91639
   A30        1.91403   0.00052   0.00070   0.00701   0.00757   1.92160
   A31        1.95569   0.00010   0.00077   0.00201   0.00321   1.95890
   A32        1.84870   0.00013   0.00035   0.00259   0.00298   1.85168
   A33        1.79316   0.00012   0.00269  -0.00616  -0.00357   1.78959
   A34        2.02329  -0.00060  -0.00407  -0.00273  -0.00700   2.01630
   A35        1.40059  -0.00013   0.00001  -0.00467  -0.00495   1.39564
   A36        2.81108   0.00039   0.00647   0.01137   0.01780   2.82888
   A37        1.58919   0.00008   0.00044  -0.00069  -0.00073   1.58847
   A38        1.75417  -0.00028  -0.00359  -0.01193  -0.01549   1.73868
   A39        1.78883  -0.00002  -0.00124   0.00511   0.00408   1.79291
   A40        2.80013  -0.00018  -0.00947  -0.00170  -0.01114   2.78899
   A41        1.69040   0.00018   0.00651  -0.00121   0.00518   1.69558
   A42        1.40165   0.00013   0.00022   0.00410   0.00463   1.40628
   A43        1.70646  -0.00009  -0.00311   0.00041  -0.00269   1.70377
   A44        1.77981  -0.00003   0.00347   0.00033   0.00374   1.78355
   A45        1.88409   0.00002   0.00001   0.00049   0.00050   1.88459
   A46        1.96723   0.00006   0.00007   0.00000   0.00007   1.96730
   A47        1.87293  -0.00001  -0.00001   0.00038   0.00038   1.87330
   A48        1.94251  -0.00007  -0.00011  -0.00012  -0.00023   1.94227
   A49        1.87776   0.00000   0.00001  -0.00025  -0.00024   1.87752
   A50        1.91584   0.00000   0.00003  -0.00048  -0.00045   1.91539
   A51        1.88960  -0.00005   0.00010  -0.00051  -0.00041   1.88919
   A52        1.86835   0.00007  -0.00008   0.00033   0.00025   1.86860
   A53        1.80951   0.00001   0.00013   0.00034   0.00047   1.80997
   A54        1.95083  -0.00012  -0.00004  -0.00061  -0.00064   1.95019
   A55        1.96327   0.00021  -0.00009   0.00117   0.00108   1.96435
   A56        1.97229  -0.00011   0.00000  -0.00070  -0.00069   1.97159
   A57        1.95401  -0.00001   0.00003  -0.00022  -0.00019   1.95382
   A58        1.94136   0.00006  -0.00003   0.00052   0.00049   1.94185
   A59        1.90654  -0.00003  -0.00003  -0.00023  -0.00025   1.90628
   A60        1.89180  -0.00002   0.00002  -0.00007  -0.00005   1.89175
   A61        1.88512   0.00001   0.00001   0.00000   0.00001   1.88513
   A62        1.88284  -0.00001  -0.00001  -0.00001  -0.00001   1.88283
   A63        1.93077   0.00005  -0.00003   0.00034   0.00031   1.93108
   A64        1.96404   0.00008  -0.00010   0.00003  -0.00013   1.96392
   A65        2.01145  -0.00003  -0.00013   0.00008  -0.00008   2.01137
   A66        1.89368   0.00003   0.00007  -0.00033  -0.00024   1.89344
   A67        1.87122   0.00006   0.00019   0.00133   0.00160   1.87282
   A68        1.88137  -0.00011  -0.00004  -0.00053  -0.00056   1.88081
   A69        1.83392  -0.00004   0.00002  -0.00068  -0.00068   1.83324
   A70        1.97092   0.00000   0.00044  -0.00097  -0.00076   1.97015
   A71        1.99808  -0.00028  -0.00037  -0.00504  -0.00532   1.99276
   A72        1.80647   0.00001  -0.00067   0.00192   0.00131   1.80778
   A73        1.90464   0.00027   0.00049   0.00360   0.00420   1.90884
   A74        1.92474  -0.00002   0.00018  -0.00008   0.00013   1.92487
   A75        1.85250   0.00001  -0.00016   0.00062   0.00042   1.85292
   A76        2.01517  -0.00002  -0.00038  -0.00092  -0.00136   2.01381
   A77        2.13153   0.00007   0.00015   0.00009   0.00020   2.13172
   A78        2.13600  -0.00006   0.00023   0.00083   0.00116   2.13716
   A79        2.02375  -0.00012  -0.00125  -0.00370  -0.00524   2.01851
   A80        1.98123  -0.00047  -0.00012  -0.00230  -0.00242   1.97881
    D1       -1.20112  -0.00015  -0.00224  -0.01794  -0.02018  -1.22129
    D2        1.01491  -0.00011  -0.00250  -0.01343  -0.01593   0.99899
    D3        3.06597   0.00002  -0.00180  -0.01374  -0.01554   3.05043
    D4        2.99108  -0.00025  -0.00437  -0.01804  -0.02241   2.96867
    D5       -1.07608  -0.00022  -0.00463  -0.01353  -0.01816  -1.09424
    D6        0.97498  -0.00008  -0.00394  -0.01384  -0.01778   0.95721
    D7        0.88330  -0.00021  -0.00365  -0.01690  -0.02056   0.86275
    D8        3.09933  -0.00017  -0.00392  -0.01239  -0.01631   3.08302
    D9       -1.13279  -0.00003  -0.00322  -0.01270  -0.01592  -1.14872
   D10       -1.81280  -0.00046  -0.01005   0.00399  -0.00609  -1.81889
   D11        1.31026  -0.00052  -0.00927   0.00253  -0.00672   1.30353
   D12        0.32071   0.00027  -0.00771   0.00877   0.00102   0.32174
   D13       -2.83942   0.00021  -0.00693   0.00732   0.00039  -2.83903
   D14        2.38826  -0.00006  -0.00873   0.00632  -0.00244   2.38581
   D15       -0.77187  -0.00012  -0.00795   0.00487  -0.00308  -0.77496
   D16       -2.47057  -0.00007   0.01713  -0.02451  -0.00734  -2.47791
   D17       -0.44362   0.00020   0.01782  -0.01955  -0.00177  -0.44539
   D18        1.82913  -0.00009   0.01354  -0.01577  -0.00228   1.82686
   D19        1.66637  -0.00008   0.01533  -0.02660  -0.01125   1.65512
   D20       -2.58987   0.00019   0.01602  -0.02164  -0.00568  -2.59555
   D21       -0.31711  -0.00010   0.01174  -0.01786  -0.00619  -0.32330
   D22       -0.38223  -0.00011   0.01644  -0.02666  -0.01018  -0.39241
   D23        1.64472   0.00017   0.01713  -0.02170  -0.00461   1.64011
   D24       -2.36572  -0.00013   0.01285  -0.01792  -0.00511  -2.37083
   D25       -0.86421   0.00014   0.00519  -0.01188  -0.00670  -0.87091
   D26       -2.93672   0.00017   0.00498  -0.01214  -0.00716  -2.94388
   D27        1.28480   0.00013   0.00532  -0.01210  -0.00678   1.27802
   D28       -3.10225  -0.00012   0.00520  -0.01662  -0.01141  -3.11366
   D29        1.10842  -0.00008   0.00500  -0.01687  -0.01187   1.09655
   D30       -0.95324  -0.00013   0.00533  -0.01683  -0.01150  -0.96474
   D31        1.11520  -0.00011   0.00488  -0.01580  -0.01091   1.10429
   D32       -0.95731  -0.00007   0.00468  -0.01605  -0.01137  -0.96868
   D33       -3.01898  -0.00012   0.00501  -0.01601  -0.01100  -3.02997
   D34        0.99434   0.00005   0.00145  -0.00438  -0.00293   0.99141
   D35       -1.14023   0.00005   0.00159  -0.00399  -0.00240  -1.14263
   D36        3.07253   0.00000   0.00179  -0.00605  -0.00426   3.06827
   D37       -3.05869   0.00000   0.00111  -0.00222  -0.00111  -3.05980
   D38        1.08992   0.00000   0.00125  -0.00183  -0.00058   1.08934
   D39       -0.98050  -0.00004   0.00145  -0.00389  -0.00244  -0.98294
   D40       -1.00722  -0.00003   0.00100  -0.00384  -0.00284  -1.01006
   D41        3.14140  -0.00003   0.00114  -0.00344  -0.00230   3.13909
   D42        1.07097  -0.00008   0.00134  -0.00551  -0.00417   1.06681
   D43       -0.15432  -0.00033  -0.00062   0.00439   0.00383  -0.15049
   D44        3.00559  -0.00027  -0.00139   0.00583   0.00446   3.01006
   D45        0.08320  -0.00006  -0.00283  -0.00150  -0.00435   0.07885
   D46       -3.07641  -0.00011  -0.00207  -0.00293  -0.00498  -3.08139
   D47       -0.03787   0.00016   0.00601  -0.01149  -0.00553  -0.04340
   D48        1.70922  -0.00015   0.00429  -0.00543  -0.00101   1.70822
   D49        2.79618  -0.00002  -0.00461  -0.01080  -0.01529   2.78090
   D50       -1.70005  -0.00005  -0.00122  -0.01130  -0.01251  -1.71256
   D51        0.21229   0.00000  -0.00996   0.01634   0.00644   0.21873
   D52       -2.59591  -0.00037  -0.01649   0.00488  -0.01150  -2.60741
   D53       -0.91636  -0.00014  -0.02323   0.03100   0.00765  -0.90871
   D54        1.94955  -0.00033  -0.01462   0.00393  -0.01065   1.93890
   D55       -1.84860   0.00025  -0.01163   0.02356   0.01197  -1.83663
   D56        1.62639  -0.00013  -0.01815   0.01211  -0.00596   1.62042
   D57       -2.97725   0.00011  -0.02489   0.03823   0.01318  -2.96406
   D58       -0.11133  -0.00008  -0.01628   0.01116  -0.00512  -0.11645
   D59        2.42741   0.00030  -0.01179   0.02569   0.01394   2.44136
   D60       -0.38079  -0.00007  -0.01831   0.01423  -0.00399  -0.38478
   D61        1.29876   0.00016  -0.02505   0.04035   0.01515   1.31392
   D62       -2.11851  -0.00003  -0.01645   0.01328  -0.00314  -2.12165
   D63        0.94007   0.00009  -0.01034  -0.00056  -0.01095   0.92912
   D64       -1.25377  -0.00005  -0.01109  -0.00045  -0.01161  -1.26538
   D65        3.02133   0.00007  -0.01032   0.00004  -0.01037   3.01096
   D66        2.62225  -0.00017  -0.01059   0.00616  -0.00429   2.61796
   D67        0.42841  -0.00030  -0.01134   0.00627  -0.00494   0.42347
   D68       -1.57967  -0.00018  -0.01057   0.00676  -0.00371  -1.58338
   D69       -0.17486   0.00000  -0.00079   0.00660   0.00583  -0.16904
   D70       -2.36870  -0.00014  -0.00154   0.00671   0.00517  -2.36353
   D71        1.90640  -0.00002  -0.00077   0.00720   0.00640   1.91281
   D72       -1.93594   0.00000  -0.00480   0.00589   0.00114  -1.93481
   D73        2.15341  -0.00014  -0.00555   0.00600   0.00048   2.15389
   D74        0.14532  -0.00002  -0.00478   0.00649   0.00171   0.14703
   D75       -2.71927  -0.00027  -0.00602  -0.01730  -0.02335  -2.74262
   D76       -1.61989  -0.00019   0.00612  -0.03252  -0.02618  -1.64608
   D77        0.12659   0.00006   0.00104  -0.00613  -0.00512   0.12147
   D78        1.80161   0.00000  -0.00266  -0.00495  -0.00754   1.79407
   D79       -1.09187  -0.00002   0.00054   0.00286   0.00340  -1.08847
   D80        3.13768   0.00000   0.00060   0.00312   0.00372   3.14140
   D81        0.89712   0.00007   0.00071   0.00360   0.00431   0.90143
   D82        3.07158  -0.00004   0.00056   0.00231   0.00288   3.07446
   D83        1.01795  -0.00002   0.00063   0.00257   0.00320   1.02114
   D84       -1.22261   0.00005   0.00073   0.00305   0.00379  -1.21882
   D85        0.99472   0.00000   0.00060   0.00301   0.00361   0.99833
   D86       -1.05891   0.00002   0.00066   0.00327   0.00393  -1.05498
   D87        2.98372   0.00009   0.00076   0.00375   0.00452   2.98824
   D88       -3.09035   0.00003  -0.00040  -0.00029  -0.00068  -3.09103
   D89        1.07333   0.00002  -0.00043  -0.00041  -0.00084   1.07249
   D90       -1.00315   0.00002  -0.00038  -0.00058  -0.00096  -1.00412
   D91       -1.02400  -0.00006  -0.00035  -0.00104  -0.00139  -1.02539
   D92        3.13967  -0.00007  -0.00038  -0.00116  -0.00154   3.13813
   D93        1.06319  -0.00007  -0.00034  -0.00133  -0.00167   1.06152
   D94        1.21176   0.00004  -0.00051  -0.00053  -0.00104   1.21072
   D95       -0.90775   0.00003  -0.00054  -0.00065  -0.00119  -0.90894
   D96       -2.98424   0.00002  -0.00050  -0.00082  -0.00132  -2.98555
   D97        0.77004  -0.00009  -0.00069  -0.00350  -0.00421   0.76583
   D98        2.92303   0.00003  -0.00062  -0.00159  -0.00219   2.92084
   D99       -1.31021  -0.00002  -0.00063  -0.00264  -0.00327  -1.31348
   D100      -1.26736  -0.00014  -0.00084  -0.00366  -0.00452  -1.27187
   D101       0.88564  -0.00002  -0.00077  -0.00175  -0.00250   0.88314
   D102       2.93558  -0.00007  -0.00078  -0.00280  -0.00358   2.93200
   D103       2.78656  -0.00006  -0.00071  -0.00323  -0.00396   2.78260
   D104      -1.34363   0.00006  -0.00064  -0.00133  -0.00194  -1.34557
   D105       0.70632   0.00001  -0.00065  -0.00238  -0.00303   0.70329
   D106       3.10697   0.00005  -0.00026   0.00142   0.00114   3.10811
   D107      -0.00169   0.00000  -0.00023   0.00123   0.00101  -0.00068
   D108       2.41781   0.00002   0.00043  -0.00508  -0.00468   2.41312
   D109      -1.62211  -0.00014   0.00068  -0.00964  -0.00897  -1.63108
   D110       0.40633   0.00002   0.00088  -0.00683  -0.00593   0.40040
   D111       0.18848  -0.00004   0.00053  -0.00622  -0.00571   0.18277
   D112       2.43174  -0.00020   0.00078  -0.01077  -0.01000   2.42174
   D113      -1.82300  -0.00004   0.00098  -0.00797  -0.00696  -1.82996
   D114      -1.77797   0.00002   0.00043  -0.00582  -0.00543  -1.78340
   D115       0.46529  -0.00013   0.00068  -0.01037  -0.00972   0.45558
   D116       2.49373   0.00002   0.00088  -0.00757  -0.00667   2.48706
   D117       0.87712  -0.00007   0.00066   0.00007   0.00073   0.87785
   D118      -2.29749  -0.00002   0.00063   0.00024   0.00084  -2.29666
   D119       3.07852   0.00006   0.00058   0.00124   0.00180   3.08031
   D120      -0.09610   0.00011   0.00055   0.00141   0.00191  -0.09420
   D121      -1.20616  -0.00006   0.00063   0.00090   0.00155  -1.20461
   D122       1.90241  -0.00001   0.00060   0.00107   0.00165   1.90406
   D123       3.05603  -0.00005  -0.00117   0.00467   0.00352   3.05955
   D124      -0.05035  -0.00010  -0.00112   0.00451   0.00343  -0.04692
         Item               Value     Threshold  Converged?
 Maximum Force            0.000856     0.000450     NO 
 RMS     Force            0.000173     0.000300     YES
 Maximum Displacement     0.104270     0.001800     NO 
 RMS     Displacement     0.023037     0.001200     NO 
 Predicted change in Energy=-4.263185D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  3 09:10:39 2021, MaxMem=  4294967296 cpu:        86.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.023064    0.275597   -0.662179
      2          6           0        3.538799   -1.173927   -0.839311
      3          6           0        4.966776   -1.348671   -0.333552
      4          1           0        5.633474   -0.587321   -0.728779
      5          1           0        5.344831   -2.311274   -0.659302
      6          1           0        5.022949   -1.342303    0.751467
      7          6           0        2.612166   -2.227340   -0.242865
      8          1           0        1.606455   -2.178510   -0.646613
      9          1           0        2.550350   -2.142714    0.838928
     10          1           0        3.000047   -3.214366   -0.469992
     11          6           0        2.790299    0.632073    0.790390
     12          8           0        1.671437    0.685937    1.257350
     13          7           0        1.743506    0.483846   -1.361992
     14          1           0        1.725008    1.405660   -1.774042
     15          1           0        1.657549   -0.166512   -2.127920
     16         29           0        0.141089    0.542487   -0.060098
     17          1           0       -3.792638   -0.644402   -1.930355
     18          1           0       -3.574370    1.574365   -0.762321
     19          1           0       -4.420876    0.898251    0.622030
     20          6           0       -4.284659    0.812770   -0.452679
     21          6           0       -3.847430   -0.595033   -0.845196
     22          1           0       -5.013342   -1.629710    0.671978
     23          6           0       -4.858978   -1.645037   -0.400185
     24          1           0       -4.541916   -2.643488   -0.686428
     25          8           0       -2.959044   -1.120736    1.909708
     26          6           0       -2.407185   -0.915753   -0.391320
     27          1           0       -5.233853    1.046013   -0.922651
     28          7           0       -1.390294   -0.208923   -1.195060
     29          6           0       -2.110712   -0.628624    1.061516
     30          8           0       -1.125772   -0.009346    1.416667
     31          1           0       -2.689951   -0.923482    2.811495
     32          1           0       -5.812574   -1.448133   -0.879316
     33         17           0       -0.384504    2.905684   -0.332408
     34          1           0        3.564072   -1.307306   -1.918432
     35          1           0        3.775390    0.947399   -1.063085
     36          8           0        3.804118    0.867369    1.570304
     37          1           0        4.645296    0.856304    1.113570
     38          1           0       -2.238847   -1.982634   -0.507816
     39          1           0       -1.090265   -0.802865   -1.951541
     40          1           0       -1.792118    0.612221   -1.624623
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548702   0.000000
     3  C    2.554263   1.524942   0.000000
     4  H    2.750146   2.178070   1.086437   0.000000
     5  H    3.475991   2.141895   1.084271   1.749330   0.000000
     6  H    2.935223   2.182115   1.086490   1.770273   1.741487
     7  C    2.570866   1.524492   2.514850   3.471899   2.765488
     8  H    2.833666   2.186383   3.475398   4.330764   3.740754
     9  H    2.885309   2.175331   2.800773   3.792442   3.175253
    10  H    3.495327   2.142439   2.714306   3.728710   2.519807
    11  C    1.513674   2.545155   3.150181   3.446511   4.158188
    12  O    2.383247   3.367806   4.186867   4.611251   5.113770
    13  N    1.473219   2.498896   3.847762   4.084141   4.612592
    14  H    2.048959   3.289047   4.491148   4.510062   5.306728
    15  H    2.051460   2.492889   3.945661   4.235877   4.511418
    16  Cu   2.956266   3.885573   5.190231   5.647114   5.965058
    17  H    6.993458   7.431065   8.931579   9.502559   9.374827
    18  H    6.724803   7.626022   9.037652   9.458246   9.729387
    19  H    7.579521   8.353794   9.699990  10.252881  10.359146
    20  C    7.330434   8.081024   9.501319  10.020272  10.125682
    21  C    6.927855   7.408882   8.861150   9.481622   9.352952
    22  H    8.366241   8.696599  10.034581  10.789040  10.465590
    23  C    8.116900   8.422436   9.830448  10.550749  10.228819
    24  H    8.108673   8.214678   9.602932  10.381146   9.892365
    25  O    6.659577   7.055629   8.240315   9.004306   8.773343
    26  C    5.565994   5.968423   7.386884   8.054437   7.881184
    27  H    8.296871   9.049558  10.494493  10.991095  11.101770
    28  N    4.471739   5.035250   6.515639   7.049392   7.075933
    29  C    5.490391   5.985605   7.249518   7.948539   7.834389
    30  O    4.649262   5.310735   6.478904   7.115083   7.174763
    31  H    6.792845   7.224156   8.288400   9.051296   8.861722
    32  H    9.004827   9.355478  10.793616  11.479360  11.192905
    33  Cl   4.317131   5.682647   6.836354   6.969523   7.755565
    34  H    2.091995   1.087626   2.116869   2.493207   2.400930
    35  H    1.085375   2.146177   2.687668   2.433023   3.639387
    36  O    2.438077   3.169153   3.144403   3.278483   4.177165
    37  H    2.474296   3.026536   2.656958   2.540630   3.696752
    38  H    5.728101   5.843379   7.235556   7.998072   7.592307
    39  H    4.443536   4.775246   6.293134   6.837417   6.734660
    40  H    4.921950   5.676770   7.155041   7.575016   7.772690
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.753881   0.000000
     8  H    3.785009   1.084827   0.000000
     9  H    2.600395   1.086858   1.760411   0.000000
    10  H    3.014749   1.084555   1.745363   1.750410   0.000000
    11  C    2.980671   3.045585   3.371326   2.785566   4.053104
    12  O    3.949975   3.409222   3.440109   2.991460   4.467805
    13  N    4.307699   3.059010   2.760197   3.520492   4.006411
    14  H    4.980553   4.041069   3.759179   4.483276   4.966982
    15  H    4.582495   2.951565   2.499003   3.674868   3.720274
    16  Cu   5.295623   3.716391   3.145651   3.717941   4.738733
    17  H    9.240876   6.809906   5.757750   7.081480   7.407965
    18  H    9.203934   7.279837   6.398313   7.341177   8.138819
    19  H    9.706836   7.744743   6.885103   7.608712   8.554311
    20  C    9.629427   7.540059   6.609886   7.557809   8.323765
    21  C    9.043858   6.689813   5.682578   6.794349   7.340955
    22  H   10.040719   7.703406   6.772117   7.582907   8.248007
    23  C    9.953413   7.495453   6.492084   7.528693   8.014483
    24  H    9.759471   7.179890   6.166058   7.271707   7.566634
    25  O    8.068632   6.074251   5.338300   5.704773   6.749594
    26  C    7.529595   5.190008   4.215334   5.253199   5.876051
    27  H   10.663428   8.528596   7.567269   8.594472   9.281855
    28  N    6.797293   4.582615   3.627750   4.837905   5.369684
    29  C    7.175972   5.153918   4.374606   4.905865   5.928864
    30  O    6.326613   4.652497   4.053081   4.289396   5.554640
    31  H    7.994245   6.256325   5.656210   5.730471   6.956464
    32  H   10.958066   8.484603   7.458526   8.565822   8.997190
    33  Cl   6.961374   5.944407   5.469156   5.955814   6.994936
    34  H    3.042681   2.135442   2.491743   3.054271   2.460281
    35  H    3.176750   3.479198   3.827406   3.829776   4.274718
    36  O    2.653054   3.779624   4.361402   3.341774   4.633563
    37  H    2.260004   3.934768   4.641432   3.668561   4.667427
    38  H    7.397938   4.864401   3.852788   4.977524   5.381877
    39  H    6.705865   4.319339   3.296595   4.778701   4.974030
    40  H    7.477372   5.419416   4.504995   5.702260   6.240255
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.213592   0.000000
    13  N    2.398019   2.628115   0.000000
    14  H    2.882637   3.116121   1.009885   0.000000
    15  H    3.230695   3.490976   1.008464   1.612918   0.000000
    16  Cu   2.783823   2.024404   2.065456   2.488267   2.660492
    17  H    7.236498   6.464316   5.678457   5.888259   5.474664
    18  H    6.618750   5.690947   5.461561   5.397727   5.680537
    19  H    7.218050   6.129029   6.489044   6.615929   6.755975
    20  C    7.185604   6.198013   6.105229   6.181716   6.251021
    21  C    6.945530   6.043135   5.717484   5.993129   5.668669
    22  H    8.125669   7.098672   7.366081   7.784718   7.381135
    23  C    8.069333   7.129319   7.003572   7.385330   6.901900
    24  H    8.165273   7.312258   7.052882   7.540083   6.829838
    25  O    6.113932   5.013083   5.949176   6.472483   6.206925
    26  C    5.550320   4.681740   4.486572   4.937196   4.483214
    27  H    8.215405   7.250179   7.013743   7.019969   7.100304
    28  N    4.703897   4.023591   3.213798   3.556291   3.187691
    29  C    5.067817   4.008874   4.686787   5.185696   4.958411
    30  O    4.017370   2.886725   4.024543   4.506641   4.509509
    31  H    6.044647   4.901765   6.249329   6.778194   6.623563
    32  H    9.006920   8.070318   7.814082   8.109242   7.681426
    33  Cl   4.063171   3.417822   3.384342   2.962840   4.102710
    34  H    3.420180   4.200080   2.613868   3.280729   2.231619
    35  H    2.122547   3.143152   2.105417   2.218002   2.619146
    36  O    1.300562   2.163143   3.604383   3.974558   4.399265
    37  H    1.896243   2.982203   3.832430   4.143450   4.525488
    38  H    5.815010   5.052465   4.761541   5.366191   4.594011
    39  H    4.963468   4.487818   3.167563   3.582576   2.826046
    40  H    5.179887   4.506375   3.547689   3.608607   3.572105
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.514507   0.000000
    18  H    3.919507   2.516917   0.000000
    19  H    4.626381   3.047808   1.757877   0.000000
    20  C    4.451339   2.132830   1.086469   1.086675   0.000000
    21  C    4.221210   1.087662   2.188086   2.170598   1.525500
    22  H    5.641147   3.038600   3.793936   2.596940   2.785955
    23  C    5.468235   2.116547   3.485098   2.775819   2.524562
    24  H    5.698532   2.470854   4.328070   3.777649   3.473693
    25  O    4.032031   3.958264   3.844729   2.805598   3.328149
    26  C    2.954636   2.088477   2.775005   2.893517   2.552737
    27  H    5.466950   2.439277   1.748927   1.751800   1.084548
    28  N    2.048875   2.549815   2.852643   3.702983   3.157901
    29  C    2.774910   3.432261   3.212762   2.803811   3.016032
    30  O    2.022447   4.326433   3.640297   3.508973   3.761502
    31  H    4.290676   4.876366   4.449000   3.332952   4.026475
    32  H    6.330861   2.414707   3.762810   3.113901   2.761924
    33  Cl   2.436206   5.174158   3.483171   4.607932   4.427862
    34  H    4.311838   7.386525   7.784470   8.664746   8.261097
    35  H    3.791844   7.782097   7.382583   8.367844   8.084251
    36  O    4.022629   8.500045   7.770655   8.279536   8.338091
    37  H    4.665175   9.094851   8.461530   9.079584   9.066374
    38  H    3.498682   2.495746   3.807970   3.786463   3.464487
    39  H    2.627501   2.707098   3.638166   4.539828   3.880853
    40  H    2.487949   2.382152   2.201297   3.469817   2.761600
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.175253   0.000000
    23  C    1.524392   1.083327   0.000000
    24  H    2.168798   1.759334   1.085987   0.000000
    25  O    2.941954   2.451768   3.036486   3.400615   0.000000
    26  C    1.543752   2.903857   2.557972   2.762107   2.375142
    27  H    2.149698   3.122653   2.766812   3.761249   4.229872
    28  N    2.511773   4.316357   3.837449   4.014790   3.596104
    29  C    2.579316   3.095024   3.274544   3.609120   1.296639
    30  O    3.586987   4.277071   4.462428   4.799141   2.199810
    31  H    3.849549   3.236423   3.942108   4.315515   0.961530
    32  H    2.142600   1.754496   1.085211   1.755179   4.003558
    33  Cl   4.950740   6.557799   6.382364   6.942818   5.278958
    34  H    7.522601   8.965835   8.565448   8.307242   7.565746
    35  H    7.780358   9.321682   9.039496   9.067190   7.646391
    36  O    8.155946   9.208149   9.232782   9.331413   7.057488
    37  H    8.835697   9.983214   9.943812   9.994669   7.897374
    38  H    2.151000   3.035505   2.643983   2.402657   2.665703
    39  H    2.978112   4.791352   4.161629   4.111241   4.301468
    40  H    2.507842   4.547187   4.000011   4.363627   4.105649
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.481507   0.000000
    28  N    1.476372   4.052409   0.000000
    29  C    1.510322   4.061445   2.405677   0.000000
    30  O    2.394245   4.843812   2.632664   1.216447   0.000000
    31  H    3.215283   4.928914   4.272258   1.866785   2.286448
    32  H    3.481127   2.560773   4.603466   4.259368   5.413664
    33  Cl   4.324129   5.227136   3.384753   4.173026   3.479388
    34  H    6.175864   9.161505   5.125958   6.445453   5.899341
    35  H    6.492061   9.010878   5.295167   6.453214   5.575476
    36  O    6.753354   9.377189   5.982271   6.122261   5.009596
    37  H    7.425791  10.088596   6.549262   6.917468   5.843496
    38  H    1.086344   4.279585   2.082881   2.076671   2.972614
    39  H    2.044826   4.652557   1.007496   3.185936   3.460601
    40  H    2.057680   3.539277   1.010081   2.975993   3.174871
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.862934   0.000000
    33  Cl   5.464588   6.979883   0.000000
    34  H    7.850626   9.435099   5.987988   0.000000
    35  H    7.766158   9.884403   4.655479   2.420737   0.000000
    36  O    6.849864  10.190337   5.031858   4.118023   2.634762
    37  H    7.736694  10.892616   5.620471   3.878568   2.345818
    38  H    3.513278   3.632525   5.231156   6.009972   6.713007
    39  H    5.025939   4.885309   4.107678   4.681710   5.246654
    40  H    4.779501   4.578712   2.985158   5.697339   5.605785
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.957240   0.000000
    38  H    6.997037   7.621016   0.000000
    39  H    6.256842   6.711513   2.189849   0.000000
    40  H    6.449071   6.999827   2.860086   1.613053   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.78D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.987186    0.148473   -0.670728
      2          6           0        3.477935   -1.309336   -0.850830
      3          6           0        4.906015   -1.507447   -0.354055
      4          1           0        5.582611   -0.757176   -0.753626
      5          1           0        5.266159   -2.476154   -0.681997
      6          1           0        4.969130   -1.501905    0.730586
      7          6           0        2.537921   -2.347345   -0.248348
      8          1           0        1.530620   -2.282053   -0.645753
      9          1           0        2.484330   -2.261620    0.833797
     10          1           0        2.908111   -3.340625   -0.477726
     11          6           0        2.769474    0.508851    0.783211
     12          8           0        1.654615    0.581112    1.257210
     13          7           0        1.706828    0.377631   -1.362496
     14          1           0        1.700860    1.299588   -1.774599
     15          1           0        1.605378   -0.271297   -2.127741
     16         29           0        0.113836    0.462680   -0.050531
     17          1           0       -3.850563   -0.659656   -1.895708
     18          1           0       -3.588546    1.555334   -0.729503
     19          1           0       -4.437281    0.893328    0.660291
     20          6           0       -4.309270    0.805527   -0.415240
     21          6           0       -3.897689   -0.609298   -0.810235
     22          1           0       -5.070827   -1.624565    0.714463
     23          6           0       -4.923504   -1.642519   -0.358650
     24          1           0       -4.624683   -2.646065   -0.646694
     25          8           0       -3.000684   -1.149264    1.939112
     26          6           0       -2.460066   -0.953572   -0.365391
     27          1           0       -5.257455    1.054274   -0.879260
     28          7           0       -1.436804   -0.263598   -1.175666
     29          6           0       -2.149758   -0.671216    1.085490
     30          8           0       -1.152567   -0.068155    1.434302
     31          1           0       -2.722704   -0.956371    2.839146
     32          1           0       -5.876745   -1.430033   -0.831794
     33         17           0       -0.374612    2.834160   -0.319977
     34          1           0        3.494206   -1.443208   -1.930063
     35          1           0        3.747891    0.807802   -1.076502
     36          8           0        3.791919    0.727547    1.556670
     37          1           0        4.629903    0.702637    1.094640
     38          1           0       -2.309997   -2.023081   -0.482741
     39          1           0       -1.151342   -0.862451   -1.933910
     40          1           0       -1.827801    0.563992   -1.602844
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5858340      0.1889538      0.1714906
 Leave Link  202 at Tue Aug  3 09:10:40 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2176.9467409270 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2744
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.47D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     184
 GePol: Fraction of low-weight points (<1% of avg)   =       6.71%
 GePol: Cavity surface area                          =    367.020 Ang**2
 GePol: Cavity volume                                =    400.276 Ang**3
 Leave Link  301 at Tue Aug  3 09:10:40 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.23D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   594   594   594   595   595 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Aug  3 09:10:43 2021, MaxMem=  4294967296 cpu:        38.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  3 09:10:43 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31621.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996   -0.002559   -0.000079   -0.000919 Ang=  -0.31 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.74963319043    
 Leave Link  401 at Tue Aug  3 09:10:51 2021, MaxMem=  4294967296 cpu:       126.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22588608.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.22D-15 for   2719.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.19D-15 for   2059   1646.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.66D-15 for   2719.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.12D-09 for   2227   2222.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.11D-15 for    488.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.63D-15 for   2387   1016.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for      9.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.76D-16 for   2315     66.
 E= -2905.09511185079    
 DIIS: error= 7.86D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09511185079     IErMin= 1 ErrMin= 7.86D-04
 ErrMax= 7.86D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-03 BMatP= 3.82D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.86D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.445 Goal=   None    Shift=    0.000
 Gap=     0.446 Goal=   None    Shift=    0.000
 RMSDP=6.43D-04 MaxDP=1.12D-01              OVMax= 7.00D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.38D-04    CP:  9.98D-01
 E= -2905.09650230154     Delta-E=       -0.001390450759 Rises=F Damp=F
 DIIS: error= 1.33D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09650230154     IErMin= 2 ErrMin= 1.33D-04
 ErrMax= 1.33D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 3.82D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03
 Coeff-Com: -0.996D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.995D-01 0.110D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.36D-05 MaxDP=7.25D-03 DE=-1.39D-03 OVMax= 1.56D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.20D-05    CP:  9.97D-01  1.08D+00
 E= -2905.09654603964     Delta-E=       -0.000043738098 Rises=F Damp=F
 DIIS: error= 8.39D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09654603964     IErMin= 3 ErrMin= 8.39D-05
 ErrMax= 8.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-05 BMatP= 1.01D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.582D-01 0.475D+00 0.583D+00
 Coeff:     -0.582D-01 0.475D+00 0.583D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.29D-05 MaxDP=1.08D-02 DE=-4.37D-05 OVMax= 3.59D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.29D-05    CP:  9.98D-01  1.07D+00  9.87D-01
 E= -2905.09655406498     Delta-E=       -0.000008025342 Rises=F Damp=F
 DIIS: error= 2.59D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09655406498     IErMin= 4 ErrMin= 2.59D-05
 ErrMax= 2.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-06 BMatP= 4.43D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.817D-03-0.442D-01 0.175D+00 0.870D+00
 Coeff:     -0.817D-03-0.442D-01 0.175D+00 0.870D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.04D-05 MaxDP=2.22D-03 DE=-8.03D-06 OVMax= 4.46D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.96D-06    CP:  9.98D-01  1.07D+00  1.07D+00  8.58D-01
 E= -2905.09655537626     Delta-E=       -0.000001311276 Rises=F Damp=F
 DIIS: error= 2.39D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09655537626     IErMin= 5 ErrMin= 2.39D-05
 ErrMax= 2.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 3.65D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.326D-02-0.547D-01 0.562D-01 0.472D+00 0.524D+00
 Coeff:      0.326D-02-0.547D-01 0.562D-01 0.472D+00 0.524D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.00D-06 MaxDP=3.38D-04 DE=-1.31D-06 OVMax= 2.46D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.58D-06    CP:  9.98D-01  1.07D+00  1.09D+00  8.72D-01  1.09D+00
 E= -2905.09655579615     Delta-E=       -0.000000419890 Rises=F Damp=F
 DIIS: error= 2.34D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09655579615     IErMin= 6 ErrMin= 2.34D-05
 ErrMax= 2.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-07 BMatP= 1.19D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-02-0.834D-02-0.204D-01-0.337D-01 0.187D+00 0.874D+00
 Coeff:      0.121D-02-0.834D-02-0.204D-01-0.337D-01 0.187D+00 0.874D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.89D-06 MaxDP=1.70D-04 DE=-4.20D-07 OVMax= 3.82D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.34D-06    CP:  9.98D-01  1.07D+00  1.09D+00  8.84D-01  1.28D+00
                    CP:  1.31D+00
 E= -2905.09655630402     Delta-E=       -0.000000507875 Rises=F Damp=F
 DIIS: error= 2.14D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09655630402     IErMin= 7 ErrMin= 2.14D-05
 ErrMax= 2.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 3.65D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-02 0.248D-01-0.349D-01-0.244D+00-0.193D+00 0.272D+00
 Coeff-Com:  0.118D+01
 Coeff:     -0.123D-02 0.248D-01-0.349D-01-0.244D+00-0.193D+00 0.272D+00
 Coeff:      0.118D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.04D-06 MaxDP=4.64D-04 DE=-5.08D-07 OVMax= 5.90D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.30D-06    CP:  9.98D-01  1.07D+00  1.10D+00  8.53D-01  1.59D+00
                    CP:  1.95D+00  1.90D+00
 E= -2905.09655700578     Delta-E=       -0.000000701760 Rises=F Damp=F
 DIIS: error= 1.93D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09655700578     IErMin= 8 ErrMin= 1.93D-05
 ErrMax= 1.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 2.70D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-02 0.149D-01 0.136D-01-0.123D-01-0.224D+00-0.897D+00
 Coeff-Com:  0.199D+00 0.191D+01
 Coeff:     -0.157D-02 0.149D-01 0.136D-01-0.123D-01-0.224D+00-0.897D+00
 Coeff:      0.199D+00 0.191D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.99D-06 MaxDP=6.90D-04 DE=-7.02D-07 OVMax= 1.22D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.96D-06    CP:  9.98D-01  1.08D+00  1.09D+00  8.49D-01  1.97D+00
                    CP:  2.86D+00  3.00D+00  2.91D+00
 E= -2905.09655816874     Delta-E=       -0.000001162956 Rises=F Damp=F
 DIIS: error= 1.37D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09655816874     IErMin= 9 ErrMin= 1.37D-05
 ErrMax= 1.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 2.05D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.416D-03-0.210D-01 0.533D-01 0.305D+00 0.911D-01-0.101D+01
 Coeff-Com: -0.138D+01 0.142D+01 0.155D+01
 Coeff:      0.416D-03-0.210D-01 0.533D-01 0.305D+00 0.911D-01-0.101D+01
 Coeff:     -0.138D+01 0.142D+01 0.155D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.62D-06 MaxDP=9.88D-04 DE=-1.16D-06 OVMax= 1.93D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.04D-06    CP:  9.98D-01  1.08D+00  1.09D+00  8.37D-01  2.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2905.09655925751     Delta-E=       -0.000001088772 Rises=F Damp=F
 DIIS: error= 5.86D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09655925751     IErMin=10 ErrMin= 5.86D-06
 ErrMax= 5.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-08 BMatP= 1.32D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-02-0.198D-01 0.204D-01 0.168D+00 0.165D+00-0.251D-01
 Coeff-Com: -0.837D+00-0.284D+00 0.788D+00 0.102D+01
 Coeff:      0.111D-02-0.198D-01 0.204D-01 0.168D+00 0.165D+00-0.251D-01
 Coeff:     -0.837D+00-0.284D+00 0.788D+00 0.102D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.49D-06 MaxDP=5.53D-04 DE=-1.09D-06 OVMax= 1.14D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.42D-06    CP:  9.98D-01  1.08D+00  1.09D+00  8.47D-01  2.65D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
 E= -2905.09655947812     Delta-E=       -0.000000220612 Rises=F Damp=F
 DIIS: error= 1.57D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09655947812     IErMin=11 ErrMin= 1.57D-06
 ErrMax= 1.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-09 BMatP= 3.72D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.257D-03-0.277D-02-0.146D-02 0.531D-02 0.336D-01 0.133D+00
 Coeff-Com: -0.447D-01-0.274D+00 0.564D-02 0.286D+00 0.859D+00
 Coeff:      0.257D-03-0.277D-02-0.146D-02 0.531D-02 0.336D-01 0.133D+00
 Coeff:     -0.447D-01-0.274D+00 0.564D-02 0.286D+00 0.859D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.83D-07 MaxDP=6.44D-05 DE=-2.21D-07 OVMax= 1.77D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.13D-07    CP:  9.98D-01  1.08D+00  1.09D+00  8.50D-01  2.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
                    CP:  1.17D+00
 E= -2905.09655948569     Delta-E=       -0.000000007562 Rises=F Damp=F
 DIIS: error= 1.28D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09655948569     IErMin=12 ErrMin= 1.28D-06
 ErrMax= 1.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 3.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.884D-04 0.227D-02-0.382D-02-0.261D-01-0.134D-01 0.493D-01
 Coeff-Com:  0.125D+00-0.563D-01-0.129D+00-0.630D-01 0.329D+00 0.786D+00
 Coeff:     -0.884D-04 0.227D-02-0.382D-02-0.261D-01-0.134D-01 0.493D-01
 Coeff:      0.125D+00-0.563D-01-0.129D+00-0.630D-01 0.329D+00 0.786D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.98D-07 MaxDP=2.28D-05 DE=-7.56D-09 OVMax= 4.40D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.96D-08    CP:  9.98D-01  1.08D+00  1.09D+00  8.49D-01  2.68D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.21D+00  1.27D+00
 E= -2905.09655948703     Delta-E=       -0.000000001341 Rises=F Damp=F
 DIIS: error= 1.22D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09655948703     IErMin=13 ErrMin= 1.22D-06
 ErrMax= 1.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-10 BMatP= 1.25D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.396D-04 0.387D-03 0.386D-03 0.861D-04-0.523D-02-0.233D-01
 Coeff-Com:  0.796D-03 0.505D-01 0.196D-02-0.443D-01-0.157D+00-0.260D-01
 Coeff-Com:  0.120D+01
 Coeff:     -0.396D-04 0.387D-03 0.386D-03 0.861D-04-0.523D-02-0.233D-01
 Coeff:      0.796D-03 0.505D-01 0.196D-02-0.443D-01-0.157D+00-0.260D-01
 Coeff:      0.120D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.05D-07 MaxDP=1.76D-05 DE=-1.34D-09 OVMax= 2.41D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.47D-08    CP:  9.98D-01  1.08D+00  1.09D+00  8.51D-01  2.68D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  1.23D+00  1.39D+00  1.29D+00
 E= -2905.09655948824     Delta-E=       -0.000000001211 Rises=F Damp=F
 DIIS: error= 1.07D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09655948824     IErMin=14 ErrMin= 1.07D-06
 ErrMax= 1.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-10 BMatP= 5.72D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.694D-04-0.178D-02 0.297D-02 0.202D-01 0.968D-02-0.367D-01
 Coeff-Com: -0.995D-01 0.458D-01 0.985D-01 0.508D-01-0.261D+00-0.610D+00
 Coeff-Com: -0.133D-01 0.179D+01
 Coeff:      0.694D-04-0.178D-02 0.297D-02 0.202D-01 0.968D-02-0.367D-01
 Coeff:     -0.995D-01 0.458D-01 0.985D-01 0.508D-01-0.261D+00-0.610D+00
 Coeff:     -0.133D-01 0.179D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.40D-07 MaxDP=2.28D-05 DE=-1.21D-09 OVMax= 4.84D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.06D-08    CP:  9.98D-01  1.08D+00  1.09D+00  8.49D-01  2.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.24D+00  1.50D+00  1.88D+00  1.93D+00
 E= -2905.09655948998     Delta-E=       -0.000000001739 Rises=F Damp=F
 DIIS: error= 7.74D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09655948998     IErMin=15 ErrMin= 7.74D-07
 ErrMax= 7.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-10 BMatP= 4.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.670D-04-0.109D-02 0.842D-03 0.783D-02 0.941D-02 0.953D-02
 Coeff-Com: -0.384D-01-0.348D-01 0.365D-01 0.649D-01 0.482D-01-0.217D+00
 Coeff-Com: -0.135D+01 0.798D+00 0.166D+01
 Coeff:      0.670D-04-0.109D-02 0.842D-03 0.783D-02 0.941D-02 0.953D-02
 Coeff:     -0.384D-01-0.348D-01 0.365D-01 0.649D-01 0.482D-01-0.217D+00
 Coeff:     -0.135D+01 0.798D+00 0.166D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.85D-07 MaxDP=2.23D-05 DE=-1.74D-09 OVMax= 7.45D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.01D-08    CP:  9.98D-01  1.08D+00  1.09D+00  8.50D-01  2.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.26D+00  1.62D+00  2.38D+00  3.00D+00  2.16D+00
 E= -2905.09655949149     Delta-E=       -0.000000001512 Rises=F Damp=F
 DIIS: error= 3.03D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09655949149     IErMin=16 ErrMin= 3.03D-07
 ErrMax= 3.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-11 BMatP= 2.41D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.261D-05 0.294D-03-0.813D-03-0.491D-02 0.144D-04 0.164D-01
 Coeff-Com:  0.238D-01-0.295D-01-0.230D-01 0.396D-02 0.112D+00 0.149D+00
 Coeff-Com: -0.471D+00-0.406D+00 0.600D+00 0.103D+01
 Coeff:     -0.261D-05 0.294D-03-0.813D-03-0.491D-02 0.144D-04 0.164D-01
 Coeff:      0.238D-01-0.295D-01-0.230D-01 0.396D-02 0.112D+00 0.149D+00
 Coeff:     -0.471D+00-0.406D+00 0.600D+00 0.103D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.12D-08 MaxDP=8.29D-06 DE=-1.51D-09 OVMax= 3.48D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.51D-08    CP:  9.98D-01  1.08D+00  1.09D+00  8.50D-01  2.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.26D+00  1.64D+00  2.58D+00  3.00D+00  2.79D+00
                    CP:  1.57D+00
 E= -2905.09655949179     Delta-E=       -0.000000000299 Rises=F Damp=F
 DIIS: error= 9.17D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09655949179     IErMin=17 ErrMin= 9.17D-08
 ErrMax= 9.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-11 BMatP= 6.13D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.178D-04 0.426D-03-0.658D-03-0.460D-02-0.221D-02 0.620D-02
 Coeff-Com:  0.222D-01-0.712D-02-0.212D-01-0.140D-01 0.488D-01 0.132D+00
 Coeff-Com:  0.101D+00-0.418D+00-0.116D+00 0.531D+00 0.742D+00
 Coeff:     -0.178D-04 0.426D-03-0.658D-03-0.460D-02-0.221D-02 0.620D-02
 Coeff:      0.222D-01-0.712D-02-0.212D-01-0.140D-01 0.488D-01 0.132D+00
 Coeff:      0.101D+00-0.418D+00-0.116D+00 0.531D+00 0.742D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.63D-08 MaxDP=2.36D-06 DE=-2.99D-10 OVMax= 9.83D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.23D-08    CP:  9.98D-01  1.08D+00  1.09D+00  8.50D-01  2.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.26D+00  1.64D+00  2.62D+00  3.00D+00  2.97D+00
                    CP:  1.75D+00  1.22D+00
 E= -2905.09655949182     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 2.63D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09655949182     IErMin=18 ErrMin= 2.63D-08
 ErrMax= 2.63D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 1.93D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.187D-05 0.603D-05 0.404D-04 0.218D-03-0.254D-03-0.185D-02
 Coeff-Com: -0.105D-02 0.387D-02 0.950D-03-0.241D-02-0.115D-01-0.772D-02
 Coeff-Com:  0.115D+00 0.112D-02-0.146D+00-0.100D+00 0.155D+00 0.995D+00
 Coeff:     -0.187D-05 0.603D-05 0.404D-04 0.218D-03-0.254D-03-0.185D-02
 Coeff:     -0.105D-02 0.387D-02 0.950D-03-0.241D-02-0.115D-01-0.772D-02
 Coeff:      0.115D+00 0.112D-02-0.146D+00-0.100D+00 0.155D+00 0.995D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.13D-08 MaxDP=2.62D-06 DE=-3.55D-11 OVMax= 2.43D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.52D-09    CP:  9.98D-01  1.08D+00  1.09D+00  8.50D-01  2.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.27D+00  1.63D+00  2.62D+00  3.00D+00  3.00D+00
                    CP:  1.81D+00  1.29D+00  1.34D+00
 E= -2905.09655949179     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 1.20D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2905.09655949182     IErMin=19 ErrMin= 1.20D-08
 ErrMax= 1.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-13 BMatP= 2.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.202D-05-0.649D-04 0.121D-03 0.826D-03 0.215D-03-0.170D-02
 Coeff-Com: -0.400D-02 0.284D-02 0.367D-02 0.118D-02-0.126D-01-0.247D-01
 Coeff-Com:  0.306D-01 0.705D-01-0.407D-01-0.134D+00-0.647D-01 0.416D+00
 Coeff-Com:  0.757D+00
 Coeff:      0.202D-05-0.649D-04 0.121D-03 0.826D-03 0.215D-03-0.170D-02
 Coeff:     -0.400D-02 0.284D-02 0.367D-02 0.118D-02-0.126D-01-0.247D-01
 Coeff:      0.306D-01 0.705D-01-0.407D-01-0.134D+00-0.647D-01 0.416D+00
 Coeff:      0.757D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.86D-09 MaxDP=1.15D-06 DE= 3.64D-11 OVMax= 5.45D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.07D-09    CP:  9.98D-01  1.08D+00  1.09D+00  8.50D-01  2.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.27D+00  1.63D+00  2.62D+00  3.00D+00  3.00D+00
                    CP:  1.83D+00  1.29D+00  1.51D+00  1.39D+00
 E= -2905.09655949185     Delta-E=       -0.000000000058 Rises=F Damp=F
 DIIS: error= 9.24D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09655949185     IErMin=20 ErrMin= 9.24D-09
 ErrMax= 9.24D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-14 BMatP= 5.94D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.701D-06-0.146D-04 0.216D-04 0.142D-03 0.932D-04-0.118D-03
 Coeff-Com: -0.640D-03-0.175D-04 0.625D-03 0.669D-03-0.843D-03-0.441D-02
 Coeff-Com: -0.177D-01 0.166D-01 0.236D-01-0.100D-01-0.518D-01-0.135D+00
 Coeff-Com:  0.180D+00 0.999D+00
 Coeff:      0.701D-06-0.146D-04 0.216D-04 0.142D-03 0.932D-04-0.118D-03
 Coeff:     -0.640D-03-0.175D-04 0.625D-03 0.669D-03-0.843D-03-0.441D-02
 Coeff:     -0.177D-01 0.166D-01 0.236D-01-0.100D-01-0.518D-01-0.135D+00
 Coeff:      0.180D+00 0.999D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.76D-09 MaxDP=7.14D-07 DE=-5.82D-11 OVMax= 1.93D-07

 Error on total polarization charges =  0.01678
 SCF Done:  E(UBHandHLYP) =  -2905.09655949     A.U. after   20 cycles
            NFock= 20  Conv=0.28D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900673924531D+03 PE=-1.122781616140D+04 EE= 3.245098936448D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Aug  3 09:20:46 2021, MaxMem=  4294967296 cpu:      9419.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.90426317D+02


 **** Warning!!: The largest beta MO coefficient is  0.90395429D+02

 Leave Link  801 at Tue Aug  3 09:20:46 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Aug  3 09:20:47 2021, MaxMem=  4294967296 cpu:        22.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  3 09:20:48 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  3 09:35:27 2021, MaxMem=  4294967296 cpu:     14061.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 1.39D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.16D+01 4.31D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.16D-01 1.03D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.58D-03 3.98D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.36D-05 6.34D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.91D-07 4.93D-05.
    109 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.73D-09 2.77D-06.
     39 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.86D-11 3.93D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.27D-13 2.18D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 6.14D-15 4.57D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 8.09D-16 1.50D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.31D-14
 Solved reduced A of dimension   875 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.36 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  3 11:00:00 2021, MaxMem=  4294967296 cpu:     81154.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Tue Aug  3 11:00:20 2021, MaxMem=  4294967296 cpu:       323.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  3 11:00:20 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  3 11:10:30 2021, MaxMem=  4294967296 cpu:      9753.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.91582645D+00-4.74139587D+00-2.49817101D+00
 Polarizability= 2.43021876D+02 4.82273626D+00 2.06994882D+02
                -2.00397672D-01 8.59515818D-01 1.99072402D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000028582    0.000040019   -0.000045833
      2        6           0.000066746    0.000026882   -0.000055146
      3        6           0.000004425   -0.000016447   -0.000044896
      4        1           0.000024574   -0.000034786    0.000047656
      5        1           0.000010183    0.000009752   -0.000027216
      6        1           0.000004961   -0.000049501    0.000000538
      7        6          -0.000002542   -0.000006964    0.000018627
      8        1          -0.000270571    0.000203833    0.000006483
      9        1          -0.000014673   -0.000004142   -0.000002685
     10        1           0.000006803    0.000007787    0.000004162
     11        6           0.000041617   -0.000045530   -0.000001946
     12        8          -0.000186291    0.000018964    0.000139734
     13        7          -0.000139893   -0.000019071   -0.000190368
     14        1          -0.000040239   -0.000085648   -0.000198378
     15        1           0.000036112   -0.000100018    0.000154057
     16       29           0.000489878    0.000127616    0.000133764
     17        1           0.000010028    0.000002702    0.000006327
     18        1          -0.000006718    0.000009583    0.000003202
     19        1           0.000000313    0.000003935    0.000005258
     20        6           0.000000558    0.000001934    0.000009618
     21        6           0.000000033   -0.000002451    0.000001369
     22        1           0.000003155   -0.000004278    0.000001029
     23        6          -0.000001313   -0.000003429   -0.000006392
     24        1          -0.000001185   -0.000000783   -0.000003456
     25        8           0.000010087   -0.000005482   -0.000011553
     26        6           0.000030057   -0.000023137    0.000013351
     27        1          -0.000003741   -0.000001857    0.000007567
     28        7           0.000124479   -0.000081699    0.000121569
     29        6           0.000025408    0.000042101   -0.000024274
     30        8          -0.000210408   -0.000161100   -0.000221659
     31        1           0.000006798   -0.000006767    0.000004712
     32        1          -0.000000778   -0.000000244    0.000003286
     33       17           0.000028872    0.000012469    0.000021218
     34        1          -0.000031334   -0.000024205    0.000016359
     35        1          -0.000048592    0.000142378    0.000060333
     36        8           0.000029598   -0.000013516    0.000020078
     37        1          -0.000014223    0.000027939    0.000007538
     38        1           0.000008768   -0.000021834    0.000000402
     39        1           0.000021737    0.000030070   -0.000035365
     40        1          -0.000041269    0.000004920    0.000060931
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000489878 RMS     0.000082300
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  3 11:10:31 2021, MaxMem=  4294967296 cpu:         7.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000616839 RMS     0.000104976
 Search for a local minimum.
 Step number   8 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10498D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.42D-05 DEPred=-4.26D-05 R= 1.04D+00
 TightC=F SS=  1.41D+00  RLast= 1.01D-01 DXNew= 4.2426D-01 3.0217D-01
 Trust test= 1.04D+00 RLast= 1.01D-01 DXMaxT set to 3.02D-01
 ITU=  1  0  0  0  0 -1  1  0
     Eigenvalues ---    0.00060   0.00168   0.00206   0.00234   0.00275
     Eigenvalues ---    0.00303   0.00337   0.00350   0.00393   0.00493
     Eigenvalues ---    0.00694   0.00736   0.01010   0.01177   0.01246
     Eigenvalues ---    0.01404   0.01682   0.01736   0.01944   0.02808
     Eigenvalues ---    0.03138   0.03296   0.03530   0.03583   0.03860
     Eigenvalues ---    0.03981   0.04119   0.04525   0.04536   0.04567
     Eigenvalues ---    0.04594   0.04707   0.04723   0.04775   0.04789
     Eigenvalues ---    0.04828   0.04862   0.04922   0.04946   0.04997
     Eigenvalues ---    0.05023   0.05049   0.05124   0.05363   0.05462
     Eigenvalues ---    0.05775   0.05842   0.05943   0.06428   0.07721
     Eigenvalues ---    0.08092   0.09021   0.09736   0.12643   0.12695
     Eigenvalues ---    0.12868   0.13009   0.13135   0.13733   0.14153
     Eigenvalues ---    0.14298   0.14599   0.15187   0.15540   0.15665
     Eigenvalues ---    0.15842   0.16030   0.16732   0.17135   0.17576
     Eigenvalues ---    0.18737   0.19481   0.19696   0.20832   0.21365
     Eigenvalues ---    0.22087   0.24154   0.24581   0.27388   0.28002
     Eigenvalues ---    0.30216   0.30540   0.31573   0.31808   0.32067
     Eigenvalues ---    0.32303   0.33604   0.34234   0.35013   0.35015
     Eigenvalues ---    0.35044   0.35088   0.35124   0.35192   0.35282
     Eigenvalues ---    0.35331   0.35536   0.35566   0.35864   0.36085
     Eigenvalues ---    0.36224   0.36227   0.36495   0.37029   0.46810
     Eigenvalues ---    0.46944   0.47533   0.47845   0.49688   0.50299
     Eigenvalues ---    0.54911   0.55623   0.80796   0.82445
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7
 RFO step:  Lambda=-7.68983951D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  4.42D-05 SmlDif=  1.00D-05
 RMS Error=  0.4719832929D-03 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.77525    0.22475
 Iteration  1 RMS(Cart)=  0.03546651 RMS(Int)=  0.00044443
 Iteration  2 RMS(Cart)=  0.00076870 RMS(Int)=  0.00009257
 Iteration  3 RMS(Cart)=  0.00000080 RMS(Int)=  0.00009257
 ITry= 1 IFail=0 DXMaxC= 1.53D-01 DCOld= 1.00D+10 DXMaxT= 3.02D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92662  -0.00017   0.00005   0.00033   0.00038   2.92700
    R2        2.86043   0.00001   0.00023  -0.00023   0.00029   2.86071
    R3        2.78398  -0.00019   0.00019  -0.00017   0.00012   2.78410
    R4        2.05106   0.00003   0.00002  -0.00021  -0.00019   2.05087
    R5        2.88172   0.00005  -0.00032   0.00009  -0.00023   2.88149
    R6        2.88087   0.00005   0.00005   0.00047   0.00052   2.88140
    R7        2.05532  -0.00001  -0.00005   0.00006   0.00000   2.05532
    R8        2.05307  -0.00003  -0.00002  -0.00006  -0.00007   2.05299
    R9        2.04897   0.00000  -0.00003   0.00004   0.00001   2.04898
   R10        2.05317   0.00000  -0.00002   0.00001  -0.00001   2.05316
   R11        2.05003   0.00026   0.00031   0.00001   0.00032   2.05035
   R12        2.05386   0.00000  -0.00001  -0.00006  -0.00007   2.05379
   R13        2.04951  -0.00001  -0.00002   0.00000  -0.00002   2.04949
   R14        2.29336   0.00004   0.00027   0.00008   0.00048   2.29384
   R15        2.45771   0.00003   0.00001  -0.00018  -0.00017   2.45754
   R16        3.82557  -0.00003  -0.00111  -0.00312  -0.00439   3.82118
   R17        1.90841   0.00000   0.00002  -0.00017  -0.00015   1.90826
   R18        1.90572  -0.00005  -0.00016  -0.00006  -0.00021   1.90551
   R19        3.90315  -0.00014  -0.00091   0.00283   0.00172   3.90487
   R20        3.87181  -0.00014   0.00233  -0.00342  -0.00091   3.87090
   R21        3.82187  -0.00004  -0.00066   0.00956   0.00906   3.83093
   R22        4.60376   0.00000  -0.00106  -0.00641  -0.00746   4.59630
   R23        2.05538  -0.00001  -0.00004  -0.00004  -0.00008   2.05531
   R24        2.05313   0.00000   0.00004   0.00024   0.00028   2.05341
   R25        2.05352   0.00000   0.00001  -0.00013  -0.00012   2.05340
   R26        2.88278   0.00002  -0.00001   0.00019   0.00018   2.88296
   R27        2.04950   0.00000  -0.00001   0.00004   0.00003   2.04952
   R28        2.88068   0.00001  -0.00002   0.00002   0.00000   2.88068
   R29        2.91727  -0.00001  -0.00012  -0.00006  -0.00018   2.91709
   R30        2.04719   0.00000  -0.00001   0.00003   0.00002   2.04721
   R31        2.05222   0.00000   0.00000   0.00006   0.00006   2.05228
   R32        2.05075   0.00000   0.00000  -0.00003  -0.00002   2.05073
   R33        2.45029  -0.00001  -0.00002   0.00032   0.00030   2.45060
   R34        1.81703   0.00001   0.00001  -0.00004  -0.00003   1.81700
   R35        2.78994   0.00001  -0.00009  -0.00054  -0.00073   2.78921
   R36        2.85410  -0.00003  -0.00048   0.00024  -0.00050   2.85360
   R37        2.05289   0.00002   0.00013   0.00021   0.00034   2.05324
   R38        1.90389   0.00002   0.00003   0.00012   0.00015   1.90404
   R39        1.90878  -0.00001   0.00003   0.00005   0.00008   1.90885
   R40        2.29875  -0.00007  -0.00010  -0.00042  -0.00063   2.29812
   R41        1.80892  -0.00002   0.00001   0.00012   0.00013   1.80905
    A1        1.96209   0.00007  -0.00029  -0.00188  -0.00226   1.95983
    A2        1.94680  -0.00062  -0.00144  -0.00094  -0.00240   1.94440
    A3        1.88205   0.00034   0.00096   0.00104   0.00203   1.88407
    A4        1.86398   0.00026   0.00055   0.00099   0.00167   1.86565
    A5        1.89155  -0.00013  -0.00030   0.00048   0.00019   1.89174
    A6        1.91673   0.00008   0.00054   0.00035   0.00084   1.91758
    A7        1.96184   0.00044   0.00048   0.00052   0.00100   1.96284
    A8        1.98185  -0.00060  -0.00074  -0.00077  -0.00151   1.98034
    A9        1.80904   0.00003   0.00032  -0.00034  -0.00002   1.80902
   A10        1.93932   0.00016  -0.00053   0.00082   0.00028   1.93961
   A11        1.86842  -0.00013   0.00054  -0.00010   0.00044   1.86886
   A12        1.89396   0.00010   0.00007  -0.00021  -0.00014   1.89382
   A13        1.95377   0.00008   0.00010  -0.00013  -0.00003   1.95374
   A14        1.90561  -0.00002   0.00007  -0.00001   0.00006   1.90567
   A15        1.95946   0.00000  -0.00070   0.00073   0.00003   1.95949
   A16        1.87432  -0.00003  -0.00017   0.00000  -0.00017   1.87415
   A17        1.90441  -0.00003   0.00035  -0.00076  -0.00041   1.90400
   A18        1.86210  -0.00001   0.00038   0.00016   0.00054   1.86264
   A19        1.96794  -0.00012   0.00060  -0.00039   0.00021   1.96815
   A20        1.95001   0.00001  -0.00060   0.00063   0.00003   1.95004
   A21        1.90661   0.00004  -0.00003   0.00017   0.00015   1.90675
   A22        1.89042  -0.00002   0.00010  -0.00056  -0.00046   1.88996
   A23        1.86981   0.00010  -0.00005   0.00017   0.00012   1.86993
   A24        1.87512  -0.00001  -0.00003  -0.00003  -0.00005   1.87506
   A25        2.11937  -0.00014   0.00014   0.00014   0.00041   2.11977
   A26        2.09232   0.00009  -0.00004  -0.00060  -0.00070   2.09162
   A27        2.07134   0.00005  -0.00010   0.00042   0.00026   2.07160
   A28        2.03018  -0.00007  -0.00073  -0.00058  -0.00167   2.02851
   A29        1.91639   0.00010   0.00095   0.00088   0.00189   1.91828
   A30        1.92160   0.00002  -0.00170  -0.00025  -0.00187   1.91972
   A31        1.95890  -0.00017  -0.00072  -0.00317  -0.00417   1.95472
   A32        1.85168  -0.00005  -0.00067  -0.00055  -0.00125   1.85043
   A33        1.78959   0.00012   0.00080   0.00900   0.00984   1.79944
   A34        2.01630   0.00001   0.00157  -0.00485  -0.00317   2.01313
   A35        1.39564   0.00013   0.00111   0.00124   0.00276   1.39840
   A36        2.82888  -0.00013  -0.00400   0.01235   0.00839   2.83726
   A37        1.58847  -0.00011   0.00016   0.00186   0.00258   1.59105
   A38        1.73868   0.00002   0.00348  -0.00959  -0.00615   1.73253
   A39        1.79291  -0.00010  -0.00092  -0.00499  -0.00629   1.78662
   A40        2.78899   0.00000   0.00250  -0.02523  -0.02289   2.76609
   A41        1.69558  -0.00002  -0.00116   0.01843   0.01736   1.71295
   A42        1.40628   0.00003  -0.00104  -0.00225  -0.00371   1.40257
   A43        1.70377   0.00010   0.00060  -0.00341  -0.00279   1.70098
   A44        1.78355   0.00004  -0.00084   0.00931   0.00852   1.79207
   A45        1.88459  -0.00001  -0.00011   0.00046   0.00035   1.88494
   A46        1.96730   0.00002  -0.00002   0.00042   0.00040   1.96770
   A47        1.87330   0.00000  -0.00008  -0.00077  -0.00086   1.87245
   A48        1.94227   0.00000   0.00005   0.00042   0.00047   1.94275
   A49        1.87752   0.00000   0.00005  -0.00011  -0.00006   1.87746
   A50        1.91539   0.00000   0.00010  -0.00047  -0.00037   1.91502
   A51        1.88919   0.00000   0.00009  -0.00085  -0.00076   1.88843
   A52        1.86860   0.00000  -0.00006   0.00024   0.00019   1.86878
   A53        1.80997   0.00000  -0.00011   0.00035   0.00025   1.81022
   A54        1.95019   0.00000   0.00014  -0.00015   0.00000   1.95018
   A55        1.96435   0.00001  -0.00024   0.00120   0.00095   1.96530
   A56        1.97159  -0.00001   0.00016  -0.00082  -0.00067   1.97093
   A57        1.95382   0.00000   0.00004  -0.00015  -0.00010   1.95372
   A58        1.94185   0.00000  -0.00011  -0.00004  -0.00015   1.94170
   A59        1.90628   0.00001   0.00006   0.00025   0.00031   1.90659
   A60        1.89175   0.00000   0.00001  -0.00012  -0.00011   1.89164
   A61        1.88513   0.00000   0.00000   0.00007   0.00007   1.88520
   A62        1.88283   0.00000   0.00000  -0.00001  -0.00001   1.88282
   A63        1.93108   0.00000  -0.00007  -0.00014  -0.00021   1.93087
   A64        1.96392   0.00003   0.00003   0.00040   0.00054   1.96445
   A65        2.01137  -0.00004   0.00002   0.00134   0.00139   2.01276
   A66        1.89344   0.00000   0.00005   0.00059   0.00061   1.89405
   A67        1.87282   0.00000  -0.00036  -0.00098  -0.00149   1.87133
   A68        1.88081  -0.00001   0.00013  -0.00089  -0.00077   1.88004
   A69        1.83324   0.00001   0.00015  -0.00068  -0.00048   1.83276
   A70        1.97015  -0.00002   0.00017   0.00139   0.00176   1.97191
   A71        1.99276   0.00000   0.00120   0.00111   0.00221   1.99497
   A72        1.80778   0.00000  -0.00029  -0.00275  -0.00307   1.80471
   A73        1.90884   0.00002  -0.00094   0.00102  -0.00001   1.90883
   A74        1.92487  -0.00001  -0.00003  -0.00092  -0.00098   1.92389
   A75        1.85292   0.00000  -0.00010  -0.00025  -0.00031   1.85261
   A76        2.01381   0.00000   0.00030  -0.00013   0.00026   2.01407
   A77        2.13172  -0.00001  -0.00004   0.00055   0.00059   2.13231
   A78        2.13716   0.00001  -0.00026  -0.00045  -0.00087   2.13629
   A79        2.01851  -0.00003   0.00118  -0.00179  -0.00031   2.01821
   A80        1.97881   0.00001   0.00054  -0.00080  -0.00026   1.97855
    D1       -1.22129  -0.00004   0.00453  -0.00327   0.00131  -1.21998
    D2        0.99899   0.00005   0.00358  -0.00235   0.00127   1.00026
    D3        3.05043  -0.00011   0.00349  -0.00320   0.00034   3.05077
    D4        2.96867   0.00001   0.00504  -0.00259   0.00240   2.97107
    D5       -1.09424   0.00010   0.00408  -0.00167   0.00237  -1.09187
    D6        0.95721  -0.00005   0.00400  -0.00252   0.00143   0.95864
    D7        0.86275   0.00006   0.00462  -0.00312   0.00150   0.86425
    D8        3.08302   0.00015   0.00367  -0.00220   0.00147   3.08449
    D9       -1.14872   0.00000   0.00358  -0.00305   0.00053  -1.14818
   D10       -1.81889   0.00049   0.00137   0.00484   0.00626  -1.81262
   D11        1.30353   0.00041   0.00151   0.00284   0.00435   1.30788
   D12        0.32174  -0.00006  -0.00023   0.00318   0.00300   0.32474
   D13       -2.83903  -0.00014  -0.00009   0.00118   0.00109  -2.83794
   D14        2.38581   0.00011   0.00055   0.00438   0.00500   2.39081
   D15       -0.77496   0.00003   0.00069   0.00238   0.00309  -0.77187
   D16       -2.47791  -0.00004   0.00165   0.00344   0.00507  -2.47284
   D17       -0.44539  -0.00003   0.00040   0.00314   0.00355  -0.44184
   D18        1.82686  -0.00014   0.00051  -0.00627  -0.00571   1.82115
   D19        1.65512   0.00009   0.00253   0.00568   0.00823   1.66336
   D20       -2.59555   0.00010   0.00128   0.00538   0.00672  -2.58882
   D21       -0.32330  -0.00002   0.00139  -0.00403  -0.00254  -0.32584
   D22       -0.39241   0.00006   0.00229   0.00437   0.00662  -0.38578
   D23        1.64011   0.00006   0.00104   0.00407   0.00511   1.64522
   D24       -2.37083  -0.00005   0.00115  -0.00534  -0.00415  -2.37498
   D25       -0.87091  -0.00016   0.00150   0.00166   0.00317  -0.86774
   D26       -2.94388  -0.00016   0.00161   0.00175   0.00336  -2.94052
   D27        1.27802  -0.00013   0.00152   0.00111   0.00263   1.28065
   D28       -3.11366   0.00016   0.00256   0.00160   0.00417  -3.10949
   D29        1.09655   0.00016   0.00267   0.00169   0.00436   1.10091
   D30       -0.96474   0.00019   0.00258   0.00105   0.00363  -0.96111
   D31        1.10429   0.00003   0.00245   0.00146   0.00391   1.10820
   D32       -0.96868   0.00003   0.00256   0.00155   0.00410  -0.96458
   D33       -3.02997   0.00005   0.00247   0.00090   0.00338  -3.02660
   D34        0.99141  -0.00026   0.00066  -0.00659  -0.00593   0.98548
   D35       -1.14263  -0.00016   0.00054  -0.00604  -0.00550  -1.14813
   D36        3.06827  -0.00018   0.00096  -0.00651  -0.00555   3.06272
   D37       -3.05980  -0.00002   0.00025  -0.00582  -0.00557  -3.06538
   D38        1.08934   0.00009   0.00013  -0.00528  -0.00515   1.08420
   D39       -0.98294   0.00006   0.00055  -0.00574  -0.00519  -0.98814
   D40       -1.01006  -0.00002   0.00064  -0.00559  -0.00496  -1.01501
   D41        3.13909   0.00008   0.00052  -0.00505  -0.00453   3.13456
   D42        1.06681   0.00006   0.00094  -0.00551  -0.00458   1.06223
   D43       -0.15049   0.00015  -0.00086   0.00026  -0.00066  -0.15115
   D44        3.01006   0.00023  -0.00100   0.00225   0.00124   3.01129
   D45        0.07885   0.00006   0.00098   0.00061   0.00161   0.08046
   D46       -3.08139  -0.00001   0.00112  -0.00134  -0.00025  -3.08164
   D47       -0.04340  -0.00010   0.00124  -0.00226  -0.00094  -0.04434
   D48        1.70822  -0.00005   0.00023  -0.00998  -0.00990   1.69832
   D49        2.78090  -0.00011   0.00344  -0.03218  -0.02890   2.75200
   D50       -1.71256  -0.00009   0.00281  -0.02292  -0.02015  -1.73270
   D51        0.21873   0.00003  -0.00145   0.00343   0.00190   0.22063
   D52       -2.60741   0.00015   0.00258  -0.00894  -0.00650  -2.61391
   D53       -0.90871  -0.00002  -0.00172  -0.04396  -0.04553  -0.95424
   D54        1.93890   0.00007   0.00239  -0.00918  -0.00682   1.93208
   D55       -1.83663  -0.00008  -0.00269  -0.00133  -0.00407  -1.84069
   D56        1.62042   0.00004   0.00134  -0.01370  -0.01247   1.60796
   D57       -2.96406  -0.00012  -0.00296  -0.04873  -0.05149  -3.01555
   D58       -0.11645  -0.00003   0.00115  -0.01394  -0.01278  -0.12924
   D59        2.44136  -0.00010  -0.00313  -0.00407  -0.00727   2.43409
   D60       -0.38478   0.00002   0.00090  -0.01644  -0.01567  -0.40045
   D61        1.31392  -0.00014  -0.00341  -0.05146  -0.05469   1.25923
   D62       -2.12165  -0.00005   0.00071  -0.01668  -0.01599  -2.13764
   D63        0.92912  -0.00005   0.00246  -0.04033  -0.03782   0.89130
   D64       -1.26538  -0.00006   0.00261  -0.04386  -0.04119  -1.30657
   D65        3.01096  -0.00007   0.00233  -0.04242  -0.04000   2.97096
   D66        2.61796   0.00001   0.00096  -0.04458  -0.04369   2.57427
   D67        0.42347   0.00000   0.00111  -0.04811  -0.04707   0.37640
   D68       -1.58338  -0.00001   0.00083  -0.04667  -0.04588  -1.62926
   D69       -0.16904   0.00002  -0.00131  -0.01738  -0.01872  -0.18776
   D70       -2.36353   0.00001  -0.00116  -0.02092  -0.02210  -2.38562
   D71        1.91281   0.00000  -0.00144  -0.01948  -0.02090   1.89190
   D72       -1.93481  -0.00001  -0.00026  -0.02713  -0.02743  -1.96224
   D73        2.15389  -0.00002  -0.00011  -0.03067  -0.03081   2.12308
   D74        0.14703  -0.00003  -0.00038  -0.02922  -0.02961   0.11742
   D75       -2.74262   0.00007   0.00525  -0.00154   0.00373  -2.73888
   D76       -1.64608   0.00016   0.00588   0.04280   0.04842  -1.59765
   D77        0.12147  -0.00003   0.00115   0.01267   0.01386   0.13533
   D78        1.79407   0.00007   0.00169   0.00735   0.00897   1.80304
   D79       -1.08847   0.00000  -0.00076   0.00549   0.00472  -1.08375
   D80        3.14140   0.00000  -0.00084   0.00580   0.00497  -3.13682
   D81        0.90143   0.00001  -0.00097   0.00605   0.00508   0.90652
   D82        3.07446   0.00000  -0.00065   0.00428   0.00364   3.07810
   D83        1.02114  -0.00001  -0.00072   0.00460   0.00388   1.02503
   D84       -1.21882   0.00001  -0.00085   0.00485   0.00400  -1.21482
   D85        0.99833   0.00000  -0.00081   0.00446   0.00365   1.00198
   D86       -1.05498   0.00000  -0.00088   0.00478   0.00390  -1.05109
   D87        2.98824   0.00001  -0.00102   0.00503   0.00401   2.99225
   D88       -3.09103  -0.00001   0.00015  -0.00070  -0.00055  -3.09158
   D89        1.07249   0.00000   0.00019  -0.00042  -0.00023   1.07226
   D90       -1.00412   0.00000   0.00022  -0.00054  -0.00032  -1.00444
   D91       -1.02539   0.00000   0.00031  -0.00167  -0.00136  -1.02675
   D92        3.13813   0.00000   0.00035  -0.00139  -0.00104   3.13709
   D93        1.06152   0.00000   0.00037  -0.00151  -0.00113   1.06039
   D94        1.21072   0.00000   0.00023  -0.00085  -0.00061   1.21011
   D95       -0.90894   0.00000   0.00027  -0.00056  -0.00030  -0.90924
   D96       -2.98555   0.00000   0.00030  -0.00068  -0.00039  -2.98594
   D97        0.76583   0.00000   0.00095  -0.00344  -0.00245   0.76338
   D98        2.92084   0.00000   0.00049  -0.00336  -0.00292   2.91793
   D99       -1.31348  -0.00001   0.00073  -0.00297  -0.00223  -1.31570
   D100      -1.27187  -0.00001   0.00101  -0.00322  -0.00216  -1.27403
   D101       0.88314  -0.00001   0.00056  -0.00313  -0.00262   0.88051
   D102       2.93200  -0.00002   0.00080  -0.00274  -0.00193   2.93007
   D103       2.78260   0.00000   0.00089  -0.00334  -0.00240   2.78020
   D104      -1.34557   0.00000   0.00044  -0.00325  -0.00287  -1.34844
   D105       0.70329  -0.00001   0.00068  -0.00286  -0.00218   0.70112
   D106       3.10811  -0.00002  -0.00026  -0.00259  -0.00282   3.10529
   D107      -0.00068   0.00001  -0.00023  -0.00156  -0.00181  -0.00249
   D108       2.41312  -0.00002   0.00105   0.02004   0.02114   2.43426
   D109      -1.63108  -0.00002   0.00202   0.02344   0.02547  -1.60561
   D110       0.40040  -0.00001   0.00133   0.02321   0.02452   0.42492
   D111       0.18277   0.00000   0.00128   0.01876   0.02009   0.20286
   D112       2.42174   0.00000   0.00225   0.02216   0.02442   2.44617
   D113      -1.82996   0.00001   0.00156   0.02193   0.02348  -1.80648
   D114      -1.78340  -0.00001   0.00122   0.02043   0.02171  -1.76169
   D115       0.45558   0.00000   0.00218   0.02383   0.02605   0.48162
   D116       2.48706   0.00001   0.00150   0.02360   0.02510   2.51216
   D117       0.87785  -0.00001  -0.00016  -0.00861  -0.00878   0.86907
   D118      -2.29666  -0.00005  -0.00019  -0.00962  -0.00976  -2.30642
   D119       3.08031   0.00001  -0.00040  -0.00789  -0.00826   3.07205
   D120      -0.09420  -0.00002  -0.00043  -0.00890  -0.00925  -0.10344
   D121      -1.20461   0.00001  -0.00035  -0.00965  -0.01001  -1.21462
   D122       1.90406  -0.00003  -0.00037  -0.01065  -0.01099   1.89307
   D123       3.05955   0.00000  -0.00079  -0.00641  -0.00722   3.05233
   D124      -0.04692   0.00004  -0.00077  -0.00532  -0.00616  -0.05309
         Item               Value     Threshold  Converged?
 Maximum Force            0.000617     0.000450     NO 
 RMS     Force            0.000105     0.000300     YES
 Maximum Displacement     0.152958     0.001800     NO 
 RMS     Displacement     0.035653     0.001200     NO 
 Predicted change in Energy=-2.718857D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  3 11:10:35 2021, MaxMem=  4294967296 cpu:        55.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.025168    0.272804   -0.673131
      2          6           0        3.515943   -1.188052   -0.828512
      3          6           0        4.940508   -1.381246   -0.320215
      4          1           0        5.620138   -0.636029   -0.723967
      5          1           0        5.302277   -2.353783   -0.634770
      6          1           0        4.996664   -1.362731    0.764660
      7          6           0        2.569729   -2.214838   -0.215885
      8          1           0        1.563450   -2.149998   -0.616406
      9          1           0        2.513612   -2.115742    0.864953
     10          1           0        2.936126   -3.212451   -0.432119
     11          6           0        2.801209    0.652323    0.775134
     12          8           0        1.684552    0.725160    1.245445
     13          7           0        1.747702    0.488379   -1.374682
     14          1           0        1.742477    1.401011   -1.806866
     15          1           0        1.650982   -0.176278   -2.126779
     16         29           0        0.151711    0.581024   -0.065443
     17          1           0       -3.782966   -0.628539   -1.933221
     18          1           0       -3.615267    1.576278   -0.734896
     19          1           0       -4.436007    0.859699    0.644978
     20          6           0       -4.304285    0.792721   -0.431540
     21          6           0       -3.835527   -0.598271   -0.847292
     22          1           0       -4.972014   -1.684333    0.656139
     23          6           0       -4.821269   -1.678372   -0.416643
     24          1           0       -4.482263   -2.664411   -0.720352
     25          8           0       -2.929600   -1.134332    1.897646
     26          6           0       -2.387268   -0.893934   -0.402316
     27          1           0       -5.261753    1.009301   -0.892649
     28          7           0       -1.388284   -0.154409   -1.198347
     29          6           0       -2.090229   -0.621013    1.052868
     30          8           0       -1.111691    0.005519    1.411823
     31          1           0       -2.658666   -0.946702    2.800916
     32          1           0       -5.780875   -1.495770   -0.889370
     33         17           0       -0.367720    2.943284   -0.321946
     34          1           0        3.537969   -1.338228   -1.905497
     35          1           0        3.786973    0.927117   -1.084648
     36          8           0        3.820727    0.885235    1.548159
     37          1           0        4.659869    0.858282    1.088207
     38          1           0       -2.195468   -1.955205   -0.534424
     39          1           0       -1.095505   -0.721923   -1.977716
     40          1           0       -1.803780    0.676021   -1.595958
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548904   0.000000
     3  C    2.555182   1.524819   0.000000
     4  H    2.749988   2.177910   1.086398   0.000000
     5  H    3.476443   2.141834   1.084274   1.749191   0.000000
     6  H    2.937518   2.182027   1.086485   1.769979   1.741835
     7  C    2.569992   1.524769   2.515224   3.472143   2.767957
     8  H    2.830160   2.186906   3.476094   4.331326   3.744421
     9  H    2.886615   2.175569   2.798916   3.790082   3.175293
    10  H    3.494713   2.142780   2.717238   3.731896   2.525282
    11  C    1.513825   2.543523   3.148300   3.442894   4.156903
    12  O    2.383865   3.363877   4.182043   4.606545   5.109112
    13  N    1.473284   2.497079   3.847260   4.084542   4.610896
    14  H    2.050244   3.287189   4.492047   4.512035   5.305136
    15  H    2.050159   2.487422   3.941650   4.234791   4.505505
    16  Cu   2.953141   3.876850   5.181504   5.640795   5.955296
    17  H    6.982186   7.403209   8.903221   9.480544   9.338312
    18  H    6.767439   7.648819   9.062019   9.496690   9.745665
    19  H    7.599408   8.342540   9.688780  10.258522  10.334331
    20  C    7.351841   8.076944   9.497617  10.031003  10.110778
    21  C    6.917964   7.375114   8.826644   9.456544   9.307332
    22  H    8.339800   8.631101   9.965100  10.733001  10.376688
    23  C    8.089465   8.361768   9.766774  10.497805  10.148396
    24  H    8.061698   8.134042   9.518152  10.304021   9.789843
    25  O    6.636881   6.998561   8.180371   8.956516   8.698505
    26  C    5.543382   5.925880   7.344421   8.018013   7.830344
    27  H    8.322480   9.048781  10.494214  11.006867  11.089435
    28  N    4.465078   5.025599   6.506140   7.040950   7.065301
    29  C    5.472227   5.940563   7.203788   7.912466   7.778159
    30  O    4.640267   5.278135   6.446098   7.091594   7.133991
    31  H    6.772161   7.166366   8.226647   9.003328   8.784100
    32  H    8.984486   9.302108  10.737090  11.434579  11.119229
    33  Cl   4.332029   5.692748   6.846812   6.987671   7.765670
    34  H    2.092156   1.087628   2.117094   2.494900   2.399767
    35  H    1.085274   2.147791   2.691383   2.435983   3.641819
    36  O    2.437646   3.168592   3.143511   3.273329   4.177488
    37  H    2.473327   3.028177   2.660431   2.537529   3.701175
    38  H    5.677878   5.770202   7.162225   7.928420   7.509001
    39  H    4.435241   4.775291   6.294082   6.832212   6.737810
    40  H    4.932842   5.688866   7.165563   7.589229   7.784577
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.752738   0.000000
     8  H    3.783396   1.084997   0.000000
     9  H    2.596658   1.086821   1.760229   0.000000
    10  H    3.016548   1.084544   1.745568   1.750338   0.000000
    11  C    2.980029   3.042419   3.364734   2.784415   4.051190
    12  O    3.944683   3.400384   3.427489   2.983763   4.459309
    13  N    4.308033   3.053837   2.751357   3.519096   3.999615
    14  H    4.984049   4.036079   3.749521   4.483394   4.959714
    15  H    4.578392   2.941316   2.486857   3.668258   3.706995
    16  Cu   5.285908   3.699499   3.123307   3.703615   4.719944
    17  H    9.214092   6.769219   5.712530   7.049003   7.353645
    18  H    9.222352   7.272971   6.381087   7.331691   8.120612
    19  H    9.691687   7.698975   6.829557   7.562992   8.490635
    20  C    9.622085   7.506264   6.566893   7.524877   8.274355
    21  C    9.010570   6.636209   5.622287   6.748782   7.270597
    22  H    9.974454   7.610503   6.674467   7.500954   8.127615
    23  C    9.893781   7.413161   6.405230   7.458838   7.907643
    24  H    9.682442   7.084292   6.068449   7.194198   7.444186
    25  O    8.010086   5.989752   5.247813   5.626560   6.644782
    26  C    7.490264   5.133358   4.151109   5.207438   5.806456
    27  H   10.658720   8.496187   7.526013   8.562206   9.232578
    28  N    6.788299   4.569078   3.610231   4.829993   5.351565
    29  C    7.131427   5.085786   4.298097   4.844056   5.846792
    30  O    6.293085   4.596985   3.989529   4.235757   5.490015
    31  H    7.932433   6.168093   5.563477   5.645092   6.847469
    32  H   10.904533   8.408521   7.378457   8.500619   8.896188
    33  Cl   6.964128   5.936840   5.455056   5.941763   6.987174
    34  H    3.042717   2.135584   2.493882   3.054379   2.458814
    35  H    3.182247   3.479700   3.825172   3.831630   4.276185
    36  O    2.655193   3.779854   4.358128   3.343828   4.636276
    37  H    2.269583   3.938706   4.641471   3.674382   4.674777
    38  H    7.332489   4.782884   3.764854   4.915227   5.284353
    39  H    6.711615   4.332065   3.310982   4.800961   4.984540
    40  H    7.481648   5.421186   4.503792   5.699992   6.240308
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.213845   0.000000
    13  N    2.399680   2.631562   0.000000
    14  H    2.889320   3.126776   1.009805   0.000000
    15  H    3.229660   3.490789   1.008352   1.612004   0.000000
    16  Cu   2.780557   2.022079   2.066368   2.497092   2.659027
    17  H    7.233751   6.467624   5.669899   5.887746   5.456170
    18  H    6.656204   5.721383   5.509472   5.466740   5.722077
    19  H    7.241357   6.151415   6.515763   6.669200   6.768111
    20  C    7.208594   6.219567   6.132593   6.230961   6.267216
    21  C    6.945683   6.049982   5.712389   6.002669   5.649508
    22  H    8.117704   7.103717   7.348435   7.789103   7.340499
    23  C    8.059445   7.131985   6.983125   7.382281   6.860822
    24  H    8.141632   7.306377   7.012895   7.513691   6.766501
    25  O    6.106910   5.017318   5.934516   6.479173   6.172163
    26  C    5.540541   4.681484   4.467020   4.928927   4.449299
    27  H    8.241377   7.273468   7.045295   7.074494   7.121417
    28  N    4.700777   4.023441   3.206038   3.548421   3.177987
    29  C    5.062083   4.012260   4.674769   5.191945   4.929970
    30  O    4.016779   2.892151   4.021678   4.522569   4.493007
    31  H    6.039115   4.906950   6.237881   6.790690   6.591570
    32  H    9.002058   8.076048   7.800759   8.113813   7.648839
    33  Cl   4.061305   3.404204   3.407318   3.006080   4.130888
    34  H    3.419195   4.197756   2.612148   3.276729   2.227064
    35  H    2.122741   3.144883   2.106000   2.219491   2.620301
    36  O    1.300474   2.163448   3.605264   3.980118   4.397701
    37  H    1.896062   2.982442   3.831888   4.145742   4.523256
    38  H    5.786271   5.040520   4.714417   5.328293   4.527179
    39  H    4.964989   4.495723   3.148381   3.548264   2.804129
    40  H    5.179630   4.499382   3.563313   3.625745   3.597716
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.520323   0.000000
    18  H    3.953330   2.515019   0.000000
    19  H    4.650755   3.047692   1.758168   0.000000
    20  C    4.476019   2.132322   1.086616   1.086613   0.000000
    21  C    4.230850   1.087621   2.188564   2.170973   1.525596
    22  H    5.648458   3.038638   3.795698   2.599908   2.786521
    23  C    5.473458   2.116656   3.485466   2.777997   2.524637
    24  H    5.695215   2.470798   4.328434   3.779632   3.473737
    25  O    4.036167   3.957222   3.840290   2.795461   3.320904
    26  C    2.955571   2.088558   2.778585   2.892989   2.553549
    27  H    5.493021   2.439697   1.748504   1.751724   1.084561
    28  N    2.048394   2.549380   2.858236   3.703360   3.160397
    29  C    2.778814   3.432512   3.217130   2.803847   3.017309
    30  O    2.027241   4.327477   3.652886   3.516924   3.769660
    31  H    4.295135   4.876200   4.447750   3.327175   4.022739
    32  H    6.339361   2.415234   3.761808   3.116268   2.761723
    33  Cl   2.432256   5.197887   3.547646   4.671962   4.487035
    34  H    4.305354   7.355305   7.812389   8.655640   8.259203
    35  H    3.791265   7.774581   7.438876   8.403187   8.118686
    36  O    4.019694   8.498686   7.809218   8.306025   8.363229
    37  H    4.661681   9.089616   8.503946   9.106669   9.092304
    38  H    3.487356   2.497364   3.811482   3.786119   3.465371
    39  H    2.628689   2.689451   3.629811   4.531998   3.870540
    40  H    2.485044   2.394327   2.198494   3.461814   2.760800
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.175187   0.000000
    23  C    1.524390   1.083338   0.000000
    24  H    2.168713   1.759300   1.086019   0.000000
    25  O    2.939856   2.452610   3.038145   3.406731   0.000000
    26  C    1.543656   2.902752   2.557325   2.761293   2.375235
    27  H    2.149527   3.120634   2.764813   3.759448   4.221357
    28  N    2.511822   4.315426   3.836523   4.012642   3.594590
    29  C    2.580153   3.097213   3.276592   3.611317   1.296801
    30  O    3.589909   4.281209   4.465394   4.799526   2.200018
    31  H    3.849133   3.239714   3.945235   4.321499   0.961513
    32  H    2.142814   1.754539   1.085199   1.755187   4.003481
    33  Cl   4.984404   6.600834   6.418938   6.966666   5.302525
    34  H    7.485704   8.893906   8.497602   8.215074   7.505659
    35  H    7.777252   9.304292   9.018682   9.022862   7.632562
    36  O    8.158260   9.203840   9.225867   9.310519   7.054624
    37  H    8.833994   9.971195   9.929308   9.962872   7.888330
    38  H    2.151499   3.033154   2.642980   2.401452   2.669785
    39  H    2.966626   4.784427   4.151272   4.101750   4.307252
    40  H    2.512433   4.547628   4.004896   4.370291   4.092692
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.482153   0.000000
    28  N    1.475985   4.056036   0.000000
    29  C    1.510059   4.062207   2.403833   0.000000
    30  O    2.393159   4.851926   2.629651   1.216111   0.000000
    31  H    3.215142   4.923864   4.270328   1.866780   2.286796
    32  H    3.480804   2.558296   4.603213   4.261262   5.417622
    33  Cl   4.336966   5.293161   3.377177   4.190627   3.491405
    34  H    6.129060   9.163616   5.115609   6.398666   5.867674
    35  H    6.473257   9.051136   5.288281   6.442606   5.574820
    36  O    6.746036   9.405551   5.979795   6.119926   5.012109
    37  H    7.413100  10.118557   6.544771   6.910382   5.843187
    38  H    1.086525   4.280038   2.082116   2.076209   2.967640
    39  H    2.044535   4.640273   1.007576   3.191253   3.466757
    40  H    2.056696   3.544474   1.010122   2.963213   3.158371
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.864964   0.000000
    33  Cl   5.489325   7.023490   0.000000
    34  H    7.791142   9.375403   6.007777   0.000000
    35  H    7.755970   9.871789   4.680610   2.422311   0.000000
    36  O    6.848937  10.188302   5.027519   4.117218   2.633356
    37  H    7.729961  10.884002   5.622492   3.878863   2.342644
    38  H    3.515128   3.632108   5.232686   5.927292   6.663342
    39  H    5.032824   4.871963   4.087173   4.674839   5.230248
    40  H    4.764091   4.586200   2.970834   5.717280   5.619698
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.957309   0.000000
    38  H    6.971360   7.585795   0.000000
    39  H    6.259719   6.709788   2.194082   0.000000
    40  H    6.447040   7.001194   2.864198   1.612960   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.06D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.982181    0.125938   -0.683428
      2          6           0        3.444080   -1.343858   -0.842976
      3          6           0        4.868609   -1.564119   -0.345709
      4          1           0        5.559063   -0.831697   -0.754478
      5          1           0        5.209523   -2.543182   -0.663302
      6          1           0        4.933444   -1.547118    0.738706
      7          6           0        2.483388   -2.352853   -0.223363
      8          1           0        1.475462   -2.268863   -0.616111
      9          1           0        2.437464   -2.253166    0.857901
     10          1           0        2.829211   -3.357115   -0.442680
     11          6           0        2.776570    0.509015    0.766620
     12          8           0        1.665136    0.602722    1.245529
     13          7           0        1.703656    0.365881   -1.375070
     14          1           0        1.712339    1.278628   -1.806953
     15          1           0        1.588625   -0.296520   -2.126579
     16         29           0        0.119813    0.488092   -0.053562
     17          1           0       -3.851243   -0.646205   -1.891333
     18          1           0       -3.632740    1.554555   -0.693738
     19          1           0       -4.456229    0.853023    0.692218
     20          6           0       -4.334076    0.784018   -0.385300
     21          6           0       -3.894872   -0.615402   -0.805023
     22          1           0       -5.040068   -1.680442    0.706815
     23          6           0       -4.897490   -1.676882   -0.367093
     24          1           0       -4.579505   -2.669019   -0.673669
     25          8           0       -2.978149   -1.169610    1.932717
     26          6           0       -2.449075   -0.938535   -0.371285
     27          1           0       -5.290801    1.018824   -0.838969
     28          7           0       -1.442458   -0.217669   -1.174780
     29          6           0       -2.135756   -0.671875    1.081643
     30          8           0       -1.142833   -0.064076    1.433227
     31          1           0       -2.696783   -0.987503    2.833926
     32          1           0       -5.857084   -1.476002   -0.832372
     33         17           0       -0.356884    2.859842   -0.305422
     34          1           0        3.454984   -1.493975   -1.920139
     35          1           0        3.753017    0.765925   -1.100618
     36          8           0        3.806217    0.722319    1.531839
     37          1           0        4.641139    0.679721    1.065436
     38          1           0       -2.278367   -2.003184   -0.505153
     39          1           0       -1.166446   -0.790285   -1.956533
     40          1           0       -1.845246    0.620622   -1.568958
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5796296      0.1902626      0.1716893
 Leave Link  202 at Tue Aug  3 11:10:35 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2177.4126508500 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2733
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.12D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     164
 GePol: Fraction of low-weight points (<1% of avg)   =       6.00%
 GePol: Cavity surface area                          =    367.302 Ang**2
 GePol: Cavity volume                                =    400.342 Ang**3
 Leave Link  301 at Tue Aug  3 11:10:35 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.22D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   594   594   594   594   594 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Aug  3 11:10:37 2021, MaxMem=  4294967296 cpu:        27.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  3 11:10:37 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31621.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000200   -0.000958    0.001295 Ang=  -0.19 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.74945354106    
 Leave Link  401 at Tue Aug  3 11:10:43 2021, MaxMem=  4294967296 cpu:        96.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22407867.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for    659.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.46D-15 for   2685    661.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for    311.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.10D-11 for   2144   2139.
 E= -2905.09325586933    
 DIIS: error= 1.04D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09325586933     IErMin= 1 ErrMin= 1.04D-03
 ErrMax= 1.04D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-03 BMatP= 8.80D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.445 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 GapD=    0.445 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.04D-03 MaxDP=1.10D-01              OVMax= 7.71D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.01D-03    CP:  1.01D+00
 E= -2905.09645063873     Delta-E=       -0.003194769398 Rises=F Damp=F
 DIIS: error= 2.25D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09645063873     IErMin= 2 ErrMin= 2.25D-04
 ErrMax= 2.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-04 BMatP= 8.80D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.25D-03
 Coeff-Com: -0.104D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.104D+00 0.110D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.15D-04 MaxDP=1.37D-02 DE=-3.19D-03 OVMax= 1.92D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.09D-04    CP:  1.01D+00  1.03D+00
 E= -2905.09654789154     Delta-E=       -0.000097252806 Rises=F Damp=F
 DIIS: error= 9.58D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09654789154     IErMin= 3 ErrMin= 9.58D-05
 ErrMax= 9.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-05 BMatP= 2.36D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.587D-01 0.471D+00 0.587D+00
 Coeff:     -0.587D-01 0.471D+00 0.587D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.27D-05 MaxDP=7.73D-03 DE=-9.73D-05 OVMax= 7.14D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.50D-05    CP:  1.01D+00  1.03D+00  9.60D-01
 E= -2905.09656625292     Delta-E=       -0.000018361378 Rises=F Damp=F
 DIIS: error= 4.43D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09656625292     IErMin= 4 ErrMin= 4.43D-05
 ErrMax= 4.43D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-06 BMatP= 9.70D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.362D-02-0.168D-01 0.208D+00 0.812D+00
 Coeff:     -0.362D-02-0.168D-01 0.208D+00 0.812D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.11D-05 MaxDP=2.00D-03 DE=-1.84D-05 OVMax= 5.65D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.37D-06    CP:  1.01D+00  1.03D+00  1.00D+00  1.06D+00
 E= -2905.09656900275     Delta-E=       -0.000002749831 Rises=F Damp=F
 DIIS: error= 3.96D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09656900275     IErMin= 5 ErrMin= 3.96D-05
 ErrMax= 3.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 9.66D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.293D-02-0.490D-01 0.620D-01 0.435D+00 0.549D+00
 Coeff:      0.293D-02-0.490D-01 0.620D-01 0.435D+00 0.549D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.34D-06 MaxDP=1.74D-03 DE=-2.75D-06 OVMax= 3.66D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.13D-06    CP:  1.01D+00  1.03D+00  1.03D+00  1.05D+00  8.26D-01
 E= -2905.09656995979     Delta-E=       -0.000000957048 Rises=F Damp=F
 DIIS: error= 3.73D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09656995979     IErMin= 6 ErrMin= 3.73D-05
 ErrMax= 3.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-07 BMatP= 2.73D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.145D-02-0.139D-01-0.100D-01 0.266D-01 0.173D+00 0.823D+00
 Coeff:      0.145D-02-0.139D-01-0.100D-01 0.266D-01 0.173D+00 0.823D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.56D-06 MaxDP=4.28D-04 DE=-9.57D-07 OVMax= 4.95D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.52D-06    CP:  1.01D+00  1.03D+00  1.05D+00  1.07D+00  8.84D-01
                    CP:  1.42D+00
 E= -2905.09657079578     Delta-E=       -0.000000835986 Rises=F Damp=F
 DIIS: error= 3.49D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09657079578     IErMin= 7 ErrMin= 3.49D-05
 ErrMax= 3.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-07 BMatP= 6.66D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.794D-03 0.185D-01-0.368D-01-0.209D+00-0.195D+00 0.382D+00
 Coeff-Com:  0.104D+01
 Coeff:     -0.794D-03 0.185D-01-0.368D-01-0.209D+00-0.195D+00 0.382D+00
 Coeff:      0.104D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.01D-06 MaxDP=3.49D-04 DE=-8.36D-07 OVMax= 7.82D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.65D-06    CP:  1.01D+00  1.03D+00  1.05D+00  1.10D+00  9.91D-01
                    CP:  1.84D+00  2.01D+00
 E= -2905.09657196129     Delta-E=       -0.000001165513 Rises=F Damp=F
 DIIS: error= 3.10D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09657196129     IErMin= 8 ErrMin= 3.10D-05
 ErrMax= 3.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-07 BMatP= 5.25D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-02 0.212D-01-0.318D-02-0.946D-01-0.229D+00-0.719D+00
 Coeff-Com:  0.341D+00 0.169D+01
 Coeff:     -0.175D-02 0.212D-01-0.318D-02-0.946D-01-0.229D+00-0.719D+00
 Coeff:      0.341D+00 0.169D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.51D-06 MaxDP=5.65D-04 DE=-1.17D-06 OVMax= 1.57D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.30D-06    CP:  1.01D+00  1.03D+00  1.07D+00  1.14D+00  1.11D+00
                    CP:  2.67D+00  3.00D+00  2.49D+00
 E= -2905.09657384366     Delta-E=       -0.000001882364 Rises=F Damp=F
 DIIS: error= 2.33D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09657384366     IErMin= 9 ErrMin= 2.33D-05
 ErrMax= 2.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 3.94D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.368D-03-0.771D-02 0.454D-01 0.202D+00 0.829D-01-0.106D+01
 Coeff-Com: -0.116D+01 0.134D+01 0.156D+01
 Coeff:     -0.368D-03-0.771D-02 0.454D-01 0.202D+00 0.829D-01-0.106D+01
 Coeff:     -0.116D+01 0.134D+01 0.156D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.11D-06 MaxDP=9.74D-04 DE=-1.88D-06 OVMax= 2.73D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.53D-06    CP:  1.01D+00  1.03D+00  1.09D+00  1.19D+00  1.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2905.09657583570     Delta-E=       -0.000001992046 Rises=F Damp=F
 DIIS: error= 1.01D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09657583570     IErMin=10 ErrMin= 1.01D-05
 ErrMax= 1.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-08 BMatP= 2.62D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.935D-03-0.159D-01 0.173D-01 0.125D+00 0.161D+00 0.397D-01
 Coeff-Com: -0.593D+00-0.477D+00 0.508D+00 0.123D+01
 Coeff:      0.935D-03-0.159D-01 0.173D-01 0.125D+00 0.161D+00 0.397D-01
 Coeff:     -0.593D+00-0.477D+00 0.508D+00 0.123D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.10D-06 MaxDP=7.11D-04 DE=-1.99D-06 OVMax= 1.77D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.17D-06    CP:  1.01D+00  1.03D+00  1.10D+00  1.24D+00  1.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
 E= -2905.09657631440     Delta-E=       -0.000000478696 Rises=F Damp=F
 DIIS: error= 3.69D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09657631440     IErMin=11 ErrMin= 3.69D-06
 ErrMax= 3.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 6.54D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.254D-03-0.279D-02-0.111D-02 0.559D-02 0.262D-01 0.128D+00
 Coeff-Com: -0.198D-02-0.253D+00-0.723D-01 0.285D+00 0.886D+00
 Coeff:      0.254D-03-0.279D-02-0.111D-02 0.559D-02 0.262D-01 0.128D+00
 Coeff:     -0.198D-02-0.253D+00-0.723D-01 0.285D+00 0.886D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.41D-07 MaxDP=9.16D-05 DE=-4.79D-07 OVMax= 2.45D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.30D-07    CP:  1.01D+00  1.03D+00  1.10D+00  1.24D+00  1.46D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.13D+00
 E= -2905.09657634031     Delta-E=       -0.000000025912 Rises=F Damp=F
 DIIS: error= 3.79D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09657634031     IErMin=11 ErrMin= 3.69D-06
 ErrMax= 3.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-09 BMatP= 1.16D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.172D-03 0.340D-02-0.491D-02-0.303D-01-0.354D-01 0.297D-01
 Coeff-Com:  0.147D+00 0.622D-01-0.162D+00-0.242D+00 0.279D+00 0.953D+00
 Coeff:     -0.172D-03 0.340D-02-0.491D-02-0.303D-01-0.354D-01 0.297D-01
 Coeff:      0.147D+00 0.622D-01-0.162D+00-0.242D+00 0.279D+00 0.953D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.14D-07 MaxDP=4.09D-05 DE=-2.59D-08 OVMax= 9.23D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.90D-07    CP:  1.01D+00  1.03D+00  1.10D+00  1.25D+00  1.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.98D+00
                    CP:  1.18D+00  1.39D+00
 E= -2905.09657635407     Delta-E=       -0.000000013759 Rises=F Damp=F
 DIIS: error= 3.56D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09657635407     IErMin=13 ErrMin= 3.56D-06
 ErrMax= 3.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-09 BMatP= 7.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.419D-04-0.336D-03 0.297D-02 0.139D-01 0.559D-02-0.848D-01
 Coeff-Com: -0.771D-01 0.101D+00 0.121D+00-0.174D-01-0.599D+00-0.535D+00
 Coeff-Com:  0.207D+01
 Coeff:     -0.419D-04-0.336D-03 0.297D-02 0.139D-01 0.559D-02-0.848D-01
 Coeff:     -0.771D-01 0.101D+00 0.121D+00-0.174D-01-0.599D+00-0.535D+00
 Coeff:      0.207D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.84D-07 MaxDP=6.25D-05 DE=-1.38D-08 OVMax= 1.22D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.40D-07    CP:  1.01D+00  1.03D+00  1.10D+00  1.25D+00  1.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
                    CP:  1.23D+00  1.79D+00  2.04D+00
 E= -2905.09657637377     Delta-E=       -0.000000019697 Rises=F Damp=F
 DIIS: error= 2.71D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09657637377     IErMin=14 ErrMin= 2.71D-06
 ErrMax= 2.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-09 BMatP= 4.72D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.184D-03-0.403D-02 0.673D-02 0.388D-01 0.431D-01-0.701D-01
 Coeff-Com: -0.180D+00-0.446D-01 0.226D+00 0.278D+00-0.538D+00-0.134D+01
 Coeff-Com:  0.653D+00 0.193D+01
 Coeff:      0.184D-03-0.403D-02 0.673D-02 0.388D-01 0.431D-01-0.701D-01
 Coeff:     -0.180D+00-0.446D-01 0.226D+00 0.278D+00-0.538D+00-0.134D+01
 Coeff:      0.653D+00 0.193D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.20D-07 MaxDP=1.12D-04 DE=-1.97D-08 OVMax= 2.21D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.00D-07    CP:  1.01D+00  1.03D+00  1.10D+00  1.25D+00  1.49D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.09D+00
                    CP:  1.34D+00  2.18D+00  3.00D+00  2.61D+00
 E= -2905.09657639519     Delta-E=       -0.000000021425 Rises=F Damp=F
 DIIS: error= 1.22D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09657639519     IErMin=15 ErrMin= 1.22D-06
 ErrMax= 1.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-10 BMatP= 2.95D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.841D-04-0.130D-02 0.127D-02 0.745D-02 0.129D-01 0.151D-01
 Coeff-Com: -0.272D-01-0.645D-01 0.220D-01 0.115D+00 0.577D-01-0.271D+00
 Coeff-Com: -0.768D+00 0.820D+00 0.108D+01
 Coeff:      0.841D-04-0.130D-02 0.127D-02 0.745D-02 0.129D-01 0.151D-01
 Coeff:     -0.272D-01-0.645D-01 0.220D-01 0.115D+00 0.577D-01-0.271D+00
 Coeff:     -0.768D+00 0.820D+00 0.108D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.66D-07 MaxDP=5.58D-05 DE=-2.14D-08 OVMax= 1.31D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.97D-07    CP:  1.01D+00  1.03D+00  1.10D+00  1.26D+00  1.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.39D+00  2.39D+00  3.00D+00  3.00D+00  1.64D+00
 E= -2905.09657639986     Delta-E=       -0.000000004668 Rises=F Damp=F
 DIIS: error= 2.55D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09657639986     IErMin=16 ErrMin= 2.55D-07
 ErrMax= 2.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-11 BMatP= 8.44D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-04 0.418D-03-0.897D-03-0.517D-02-0.484D-02 0.176D-01
 Coeff-Com:  0.227D-01-0.568D-02-0.357D-01-0.199D-01 0.108D+00 0.178D+00
 Coeff-Com: -0.302D+00-0.165D+00 0.266D+00 0.947D+00
 Coeff:     -0.130D-04 0.418D-03-0.897D-03-0.517D-02-0.484D-02 0.176D-01
 Coeff:      0.227D-01-0.568D-02-0.357D-01-0.199D-01 0.108D+00 0.178D+00
 Coeff:     -0.302D+00-0.165D+00 0.266D+00 0.947D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.28D-07 MaxDP=2.22D-05 DE=-4.67D-09 OVMax= 2.94D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.76D-08    CP:  1.01D+00  1.03D+00  1.10D+00  1.26D+00  1.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.40D+00  2.40D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.26D+00
 E= -2905.09657639994     Delta-E=       -0.000000000077 Rises=F Damp=F
 DIIS: error= 7.35D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09657639994     IErMin=17 ErrMin= 7.35D-08
 ErrMax= 7.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-11 BMatP= 9.90D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.137D-04 0.308D-03-0.530D-03-0.296D-02-0.323D-02 0.577D-02
 Coeff-Com:  0.128D-01 0.334D-02-0.170D-01-0.204D-01 0.421D-01 0.107D+00
 Coeff-Com: -0.438D-01-0.168D+00-0.865D-02 0.418D+00 0.675D+00
 Coeff:     -0.137D-04 0.308D-03-0.530D-03-0.296D-02-0.323D-02 0.577D-02
 Coeff:      0.128D-01 0.334D-02-0.170D-01-0.204D-01 0.421D-01 0.107D+00
 Coeff:     -0.438D-01-0.168D+00-0.865D-02 0.418D+00 0.675D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.42D-08 MaxDP=3.79D-06 DE=-7.73D-11 OVMax= 3.67D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.33D-08    CP:  1.01D+00  1.03D+00  1.10D+00  1.26D+00  1.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.14D+00
                    CP:  1.40D+00  2.39D+00  3.00D+00  3.00D+00  1.84D+00
                    CP:  1.30D+00  1.17D+00
 E= -2905.09657640001     Delta-E=       -0.000000000077 Rises=F Damp=F
 DIIS: error= 6.22D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09657640001     IErMin=18 ErrMin= 6.22D-08
 ErrMax= 6.22D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-12 BMatP= 2.71D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.172D-05 0.112D-04 0.906D-05 0.110D-03 0.106D-03-0.230D-02
 Coeff-Com:  0.181D-03 0.150D-02 0.243D-02-0.253D-02-0.831D-02-0.294D-02
 Coeff-Com:  0.535D-01-0.218D-01-0.662D-01-0.852D-01 0.226D+00 0.905D+00
 Coeff:     -0.172D-05 0.112D-04 0.906D-05 0.110D-03 0.106D-03-0.230D-02
 Coeff:      0.181D-03 0.150D-02 0.243D-02-0.253D-02-0.831D-02-0.294D-02
 Coeff:      0.535D-01-0.218D-01-0.662D-01-0.852D-01 0.226D+00 0.905D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.96D-08 MaxDP=5.01D-06 DE=-7.73D-11 OVMax= 1.55D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.47D-09    CP:  1.01D+00  1.03D+00  1.10D+00  1.26D+00  1.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.14D+00
                    CP:  1.40D+00  2.39D+00  3.00D+00  3.00D+00  1.85D+00
                    CP:  1.32D+00  1.22D+00  1.34D+00
 E= -2905.09657640006     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 5.74D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.09657640006     IErMin=19 ErrMin= 5.74D-08
 ErrMax= 5.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-12 BMatP= 6.25D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.221D-05-0.562D-04 0.109D-03 0.588D-03 0.645D-03-0.165D-02
 Coeff-Com: -0.239D-02-0.213D-03 0.368D-02 0.338D-02-0.104D-01-0.221D-01
 Coeff-Com:  0.199D-01 0.308D-01-0.128D-01-0.106D+00-0.994D-01 0.177D+00
 Coeff-Com:  0.102D+01
 Coeff:      0.221D-05-0.562D-04 0.109D-03 0.588D-03 0.645D-03-0.165D-02
 Coeff:     -0.239D-02-0.213D-03 0.368D-02 0.338D-02-0.104D-01-0.221D-01
 Coeff:      0.199D-01 0.308D-01-0.128D-01-0.106D+00-0.994D-01 0.177D+00
 Coeff:      0.102D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.02D-08 MaxDP=3.14D-06 DE=-4.27D-11 OVMax= 1.35D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.65D-09    CP:  1.01D+00  1.03D+00  1.10D+00  1.26D+00  1.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.14D+00
                    CP:  1.40D+00  2.39D+00  3.00D+00  3.00D+00  1.85D+00
                    CP:  1.32D+00  1.25D+00  1.53D+00  1.29D+00
 E= -2905.09657639998     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 4.98D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09657640006     IErMin=20 ErrMin= 4.98D-08
 ErrMax= 4.98D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-12 BMatP= 2.14D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-05-0.203D-04 0.370D-04 0.159D-03 0.130D-03 0.215D-03
 Coeff-Com: -0.985D-03-0.216D-03 0.310D-03 0.187D-02-0.140D-02-0.655D-02
 Coeff-Com: -0.106D-01 0.178D-01 0.187D-01-0.472D-02-0.115D+00-0.279D+00
 Coeff-Com:  0.367D+00 0.101D+01
 Coeff:      0.111D-05-0.203D-04 0.370D-04 0.159D-03 0.130D-03 0.215D-03
 Coeff:     -0.985D-03-0.216D-03 0.310D-03 0.187D-02-0.140D-02-0.655D-02
 Coeff:     -0.106D-01 0.178D-01 0.187D-01-0.472D-02-0.115D+00-0.279D+00
 Coeff:      0.367D+00 0.101D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.01D-09 MaxDP=2.05D-06 DE= 7.55D-11 OVMax= 1.46D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.09657639995     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 4.31D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.09657640006     IErMin=20 ErrMin= 4.31D-08
 ErrMax= 4.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-13 BMatP= 1.33D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.152D-04-0.464D-04-0.202D-03-0.211D-03 0.770D-03 0.755D-03
 Coeff-Com: -0.473D-04-0.139D-02-0.121D-02 0.456D-02 0.949D-02-0.812D-02
 Coeff-Com: -0.147D-01 0.509D-02 0.513D-01 0.594D-01-0.658D-01-0.600D+00
 Coeff-Com: -0.983D-01 0.166D+01
 Coeff:      0.152D-04-0.464D-04-0.202D-03-0.211D-03 0.770D-03 0.755D-03
 Coeff:     -0.473D-04-0.139D-02-0.121D-02 0.456D-02 0.949D-02-0.812D-02
 Coeff:     -0.147D-01 0.509D-02 0.513D-01 0.594D-01-0.658D-01-0.600D+00
 Coeff:     -0.983D-01 0.166D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.01D-08 MaxDP=2.00D-06 DE= 3.55D-11 OVMax= 2.11D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.49D-09    CP:  1.00D+00
 E= -2905.09657639992     Delta-E=        0.000000000024 Rises=F Damp=F
 DIIS: error= 3.20D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.09657640006     IErMin=20 ErrMin= 3.20D-08
 ErrMax= 3.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-13 BMatP= 8.04D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-04-0.846D-05 0.340D-04-0.871D-04 0.225D-03-0.187D-03
 Coeff-Com:  0.115D-03-0.538D-03 0.124D-02 0.392D-02 0.645D-02-0.131D-01
 Coeff-Com: -0.116D-01 0.131D-01 0.947D-01 0.182D+00-0.451D+00-0.747D+00
 Coeff-Com:  0.584D+00 0.134D+01
 Coeff:     -0.143D-04-0.846D-05 0.340D-04-0.871D-04 0.225D-03-0.187D-03
 Coeff:      0.115D-03-0.538D-03 0.124D-02 0.392D-02 0.645D-02-0.131D-01
 Coeff:     -0.116D-01 0.131D-01 0.947D-01 0.182D+00-0.451D+00-0.747D+00
 Coeff:      0.584D+00 0.134D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.62D-09 MaxDP=1.17D-06 DE= 2.36D-11 OVMax= 2.25D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.63D-09    CP:  1.00D+00  1.56D+00
 E= -2905.09657639995     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 2.14D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2905.09657640006     IErMin=20 ErrMin= 2.14D-08
 ErrMax= 2.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-13 BMatP= 4.98D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.169D-04 0.252D-04-0.192D-03 0.234D-03-0.118D-03 0.180D-03
 Coeff-Com:  0.696D-04-0.143D-02-0.285D-02 0.462D-02 0.482D-02-0.566D-02
 Coeff-Com: -0.283D-01-0.218D-01 0.738D-01 0.359D+00-0.384D-01-0.118D+01
 Coeff-Com:  0.175D+00 0.166D+01
 Coeff:     -0.169D-04 0.252D-04-0.192D-03 0.234D-03-0.118D-03 0.180D-03
 Coeff:      0.696D-04-0.143D-02-0.285D-02 0.462D-02 0.482D-02-0.566D-02
 Coeff:     -0.283D-01-0.218D-01 0.738D-01 0.359D+00-0.384D-01-0.118D+01
 Coeff:      0.175D+00 0.166D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.96D-09 MaxDP=1.43D-06 DE=-2.46D-11 OVMax= 2.49D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.75D-09    CP:  1.00D+00  1.70D+00  2.73D+00
 E= -2905.09657640001     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 9.01D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2905.09657640006     IErMin=20 ErrMin= 9.01D-09
 ErrMax= 9.01D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-14 BMatP= 2.38D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.375D-05 0.797D-04-0.531D-04 0.626D-05-0.819D-04 0.191D-03
 Coeff-Com: -0.413D-03-0.123D-02-0.225D-02 0.433D-02 0.407D-02-0.404D-02
 Coeff-Com: -0.346D-01-0.661D-01 0.173D+00 0.284D+00-0.245D+00-0.522D+00
 Coeff-Com:  0.245D-01 0.139D+01
 Coeff:     -0.375D-05 0.797D-04-0.531D-04 0.626D-05-0.819D-04 0.191D-03
 Coeff:     -0.413D-03-0.123D-02-0.225D-02 0.433D-02 0.407D-02-0.404D-02
 Coeff:     -0.346D-01-0.661D-01 0.173D+00 0.284D+00-0.245D+00-0.522D+00
 Coeff:      0.245D-01 0.139D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.63D-09 MaxDP=5.53D-07 DE=-6.09D-11 OVMax= 1.27D-06

 Error on total polarization charges =  0.01681
 SCF Done:  E(UBHandHLYP) =  -2905.09657640     A.U. after   24 cycles
            NFock= 24  Conv=0.36D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900673769787D+03 PE=-1.122871946815D+04 EE= 3.245536471114D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Aug  3 11:22:52 2021, MaxMem=  4294967296 cpu:     11579.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.88961220D+02


 **** Warning!!: The largest beta MO coefficient is  0.89228347D+02

 Leave Link  801 at Tue Aug  3 11:22:52 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Aug  3 11:22:55 2021, MaxMem=  4294967296 cpu:        48.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  3 11:22:56 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     272
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  3 11:37:39 2021, MaxMem=  4294967296 cpu:     14104.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.59D+02 1.39D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.16D+01 4.39D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.17D-01 1.03D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.61D-03 3.96D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.42D-05 6.01D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.98D-07 4.65D-05.
    109 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.79D-09 2.64D-06.
     38 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.01D-11 3.99D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.40D-13 2.19D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 6.71D-15 4.92D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.02D-16 1.04D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension   874 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.35 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  3 13:02:03 2021, MaxMem=  4294967296 cpu:     81012.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     272
 Leave Link  701 at Tue Aug  3 13:02:23 2021, MaxMem=  4294967296 cpu:       320.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  3 13:02:24 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  3 13:12:30 2021, MaxMem=  4294967296 cpu:      9689.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.89492342D+00-4.78186343D+00-2.54105572D+00
 Polarizability= 2.42586668D+02 4.67776917D+00 2.07552697D+02
                -8.99979212D-02 8.35244609D-01 1.98895653D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000020612    0.000013914    0.000044165
      2        6          -0.000005732    0.000010860   -0.000001458
      3        6          -0.000007909    0.000017171    0.000014270
      4        1           0.000011522    0.000039518    0.000003294
      5        1           0.000000804    0.000000981   -0.000001495
      6        1           0.000002773    0.000000124   -0.000008303
      7        6           0.000050900   -0.000035904   -0.000028643
      8        1           0.000054623    0.000013333    0.000033729
      9        1          -0.000003736    0.000005313    0.000002799
     10        1           0.000001824   -0.000003605   -0.000000388
     11        6          -0.000041429   -0.000016945   -0.000033387
     12        8           0.000076741    0.000015042   -0.000089017
     13        7           0.000070533   -0.000001299    0.000077146
     14        1           0.000003918   -0.000005961    0.000005609
     15        1           0.000048702   -0.000001994   -0.000031218
     16       29          -0.000152097    0.000016141   -0.000004914
     17        1          -0.000002705   -0.000010933    0.000002451
     18        1          -0.000004106   -0.000005627    0.000009412
     19        1           0.000004292   -0.000000784    0.000000996
     20        6           0.000013861    0.000010234   -0.000004825
     21        6           0.000003115    0.000003922   -0.000004161
     22        1           0.000000000    0.000000055    0.000002554
     23        6          -0.000001132   -0.000001098   -0.000004140
     24        1          -0.000007571   -0.000000008   -0.000001762
     25        8          -0.000008656    0.000006227    0.000009672
     26        6          -0.000026067   -0.000025771   -0.000023314
     27        1           0.000000214   -0.000006438   -0.000000546
     28        7          -0.000027105    0.000008712   -0.000069913
     29        6          -0.000046921   -0.000044842    0.000029769
     30        8           0.000090066    0.000053697    0.000110266
     31        1          -0.000001504    0.000003268    0.000004179
     32        1          -0.000001257    0.000001818    0.000002110
     33       17          -0.000019814    0.000008753    0.000003613
     34        1          -0.000005052    0.000009349   -0.000005960
     35        1          -0.000010157   -0.000017513    0.000035298
     36        8          -0.000027857    0.000009782   -0.000011227
     37        1           0.000011976   -0.000030674   -0.000025480
     38        1          -0.000012460    0.000004823    0.000014360
     39        1          -0.000018481   -0.000048382   -0.000023941
     40        1           0.000006495    0.000004741   -0.000031603
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000152097 RMS     0.000031046
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  3 13:12:30 2021, MaxMem=  4294967296 cpu:         3.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000142861 RMS     0.000034673
 Search for a local minimum.
 Step number   9 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .34673D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.69D-05 DEPred=-2.72D-05 R= 6.22D-01
 TightC=F SS=  1.41D+00  RLast= 1.89D-01 DXNew= 5.0819D-01 5.6591D-01
 Trust test= 6.22D-01 RLast= 1.89D-01 DXMaxT set to 5.08D-01
 ITU=  1  1  0  0  0  0 -1  1  0
     Eigenvalues ---    0.00089   0.00195   0.00206   0.00272   0.00292
     Eigenvalues ---    0.00307   0.00349   0.00373   0.00406   0.00501
     Eigenvalues ---    0.00619   0.00747   0.01102   0.01174   0.01289
     Eigenvalues ---    0.01499   0.01686   0.01891   0.01974   0.02822
     Eigenvalues ---    0.03174   0.03357   0.03559   0.03603   0.03862
     Eigenvalues ---    0.03981   0.04135   0.04534   0.04551   0.04580
     Eigenvalues ---    0.04600   0.04725   0.04735   0.04779   0.04793
     Eigenvalues ---    0.04818   0.04860   0.04939   0.04942   0.05008
     Eigenvalues ---    0.05029   0.05057   0.05134   0.05454   0.05566
     Eigenvalues ---    0.05821   0.05863   0.06101   0.06547   0.07705
     Eigenvalues ---    0.08158   0.09169   0.09946   0.12648   0.12715
     Eigenvalues ---    0.12909   0.13019   0.13214   0.13764   0.14252
     Eigenvalues ---    0.14315   0.14739   0.15190   0.15630   0.15687
     Eigenvalues ---    0.15854   0.16058   0.16684   0.17133   0.17585
     Eigenvalues ---    0.19003   0.19500   0.19785   0.20865   0.21381
     Eigenvalues ---    0.22421   0.24496   0.25148   0.27443   0.28776
     Eigenvalues ---    0.30150   0.30544   0.31630   0.32041   0.32105
     Eigenvalues ---    0.32467   0.34110   0.34274   0.35001   0.35026
     Eigenvalues ---    0.35052   0.35126   0.35150   0.35198   0.35315
     Eigenvalues ---    0.35325   0.35537   0.35563   0.36075   0.36118
     Eigenvalues ---    0.36223   0.36278   0.37043   0.37262   0.46863
     Eigenvalues ---    0.46900   0.47537   0.47914   0.49706   0.50301
     Eigenvalues ---    0.54903   0.55565   0.80886   0.82393
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7
 RFO step:  Lambda=-1.09495491D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  4.42D-05 SmlDif=  1.00D-05
 RMS Error=  0.1945157604D-03 NUsed= 3 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.69757    0.28748    0.01495
 Iteration  1 RMS(Cart)=  0.01445083 RMS(Int)=  0.00005038
 Iteration  2 RMS(Cart)=  0.00010223 RMS(Int)=  0.00002116
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00002116
 ITry= 1 IFail=0 DXMaxC= 6.02D-02 DCOld= 1.00D+10 DXMaxT= 5.08D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92700   0.00000  -0.00011   0.00002  -0.00009   2.92691
    R2        2.86071  -0.00009  -0.00007  -0.00018  -0.00032   2.86040
    R3        2.78410   0.00003  -0.00002   0.00003  -0.00001   2.78409
    R4        2.05087  -0.00003   0.00006  -0.00002   0.00004   2.05091
    R5        2.88149   0.00000   0.00005   0.00000   0.00005   2.88154
    R6        2.88140  -0.00004  -0.00016   0.00013  -0.00002   2.88138
    R7        2.05532   0.00001   0.00000  -0.00001  -0.00002   2.05530
    R8        2.05299   0.00003   0.00002   0.00001   0.00003   2.05302
    R9        2.04898   0.00000   0.00000   0.00002   0.00002   2.04900
   R10        2.05316  -0.00001   0.00000   0.00001   0.00001   2.05317
   R11        2.05035  -0.00006  -0.00008   0.00014   0.00006   2.05041
   R12        2.05379   0.00000   0.00002   0.00002   0.00004   2.05383
   R13        2.04949   0.00001   0.00000  -0.00002  -0.00001   2.04948
   R14        2.29384  -0.00004  -0.00013  -0.00006  -0.00022   2.29362
   R15        2.45754  -0.00004   0.00005   0.00002   0.00007   2.45761
   R16        3.82118  -0.00001   0.00125  -0.00076   0.00053   3.82171
   R17        1.90826  -0.00001   0.00005  -0.00007  -0.00002   1.90824
   R18        1.90551   0.00002   0.00005  -0.00002   0.00004   1.90555
   R19        3.90487   0.00010  -0.00058   0.00055   0.00001   3.90488
   R20        3.87090   0.00012   0.00043   0.00024   0.00063   3.87153
   R21        3.83093   0.00006  -0.00278   0.00062  -0.00219   3.82874
   R22        4.59630   0.00001   0.00219  -0.00046   0.00173   4.59803
   R23        2.05531   0.00000   0.00002   0.00001   0.00003   2.05533
   R24        2.05341  -0.00001  -0.00008  -0.00005  -0.00013   2.05327
   R25        2.05340   0.00000   0.00004   0.00003   0.00007   2.05347
   R26        2.88296   0.00001  -0.00006   0.00003  -0.00003   2.88293
   R27        2.04952   0.00000  -0.00001   0.00000  -0.00001   2.04951
   R28        2.88068  -0.00001   0.00000  -0.00001  -0.00001   2.88067
   R29        2.91709   0.00000   0.00005   0.00009   0.00013   2.91722
   R30        2.04721   0.00000  -0.00001   0.00001   0.00000   2.04721
   R31        2.05228  -0.00001  -0.00002  -0.00002  -0.00003   2.05224
   R32        2.05073   0.00000   0.00001   0.00000   0.00001   2.05074
   R33        2.45060   0.00001  -0.00009   0.00006  -0.00003   2.45057
   R34        1.81700   0.00000   0.00001   0.00000   0.00001   1.81701
   R35        2.78921   0.00003   0.00022   0.00023   0.00046   2.78967
   R36        2.85360   0.00003   0.00012   0.00004   0.00021   2.85381
   R37        2.05324  -0.00001  -0.00010  -0.00005  -0.00015   2.05309
   R38        1.90404   0.00004  -0.00004   0.00005   0.00000   1.90405
   R39        1.90885   0.00002  -0.00002   0.00001  -0.00001   1.90884
   R40        2.29812   0.00006   0.00018  -0.00002   0.00019   2.29830
   R41        1.80905   0.00002  -0.00004   0.00000  -0.00004   1.80902
    A1        1.95983   0.00002   0.00066   0.00009   0.00078   1.96061
    A2        1.94440   0.00013   0.00063  -0.00063   0.00001   1.94441
    A3        1.88407  -0.00010  -0.00055   0.00062   0.00007   1.88414
    A4        1.86565  -0.00006  -0.00047   0.00049  -0.00001   1.86564
    A5        1.89174   0.00001  -0.00008  -0.00051  -0.00059   1.89115
    A6        1.91758   0.00000  -0.00022  -0.00009  -0.00030   1.91728
    A7        1.96284  -0.00009  -0.00027   0.00062   0.00035   1.96319
    A8        1.98034   0.00013   0.00041  -0.00054  -0.00013   1.98021
    A9        1.80902  -0.00002   0.00003  -0.00007  -0.00004   1.80898
   A10        1.93961  -0.00004  -0.00012  -0.00005  -0.00017   1.93944
   A11        1.86886   0.00003  -0.00010   0.00000  -0.00010   1.86876
   A12        1.89382  -0.00002   0.00005   0.00005   0.00010   1.89392
   A13        1.95374  -0.00001   0.00002   0.00022   0.00024   1.95398
   A14        1.90567   0.00000  -0.00001  -0.00007  -0.00009   1.90558
   A15        1.95949   0.00000  -0.00006   0.00000  -0.00005   1.95944
   A16        1.87415   0.00001   0.00004  -0.00004   0.00000   1.87415
   A17        1.90400   0.00000   0.00015  -0.00002   0.00013   1.90413
   A18        1.86264   0.00000  -0.00014  -0.00012  -0.00025   1.86238
   A19        1.96815  -0.00001  -0.00002   0.00022   0.00019   1.96834
   A20        1.95004   0.00000  -0.00005  -0.00026  -0.00031   1.94973
   A21        1.90675   0.00001  -0.00005   0.00020   0.00015   1.90691
   A22        1.88996   0.00000   0.00015  -0.00046  -0.00031   1.88965
   A23        1.86993   0.00001  -0.00004   0.00027   0.00023   1.87016
   A24        1.87506   0.00000   0.00001   0.00005   0.00006   1.87512
   A25        2.11977   0.00006  -0.00011   0.00024   0.00010   2.11987
   A26        2.09162  -0.00008   0.00021  -0.00018   0.00004   2.09166
   A27        2.07160   0.00002  -0.00009  -0.00006  -0.00013   2.07148
   A28        2.02851   0.00003   0.00046   0.00018   0.00072   2.02923
   A29        1.91828  -0.00002  -0.00051   0.00029  -0.00023   1.91805
   A30        1.91972  -0.00004   0.00045  -0.00056  -0.00012   1.91961
   A31        1.95472   0.00004   0.00121  -0.00005   0.00123   1.95595
   A32        1.85043   0.00001   0.00033  -0.00024   0.00010   1.85053
   A33        1.79944  -0.00005  -0.00292   0.00168  -0.00125   1.79818
   A34        2.01313   0.00005   0.00106  -0.00093   0.00011   2.01324
   A35        1.39840  -0.00006  -0.00076   0.00025  -0.00060   1.39779
   A36        2.83726   0.00005  -0.00280  -0.00017  -0.00298   2.83428
   A37        1.59105   0.00005  -0.00077  -0.00026  -0.00116   1.58989
   A38        1.73253   0.00000   0.00209  -0.00033   0.00177   1.73430
   A39        1.78662   0.00005   0.00184  -0.00052   0.00141   1.78803
   A40        2.76609   0.00001   0.00709  -0.00133   0.00581   2.77190
   A41        1.71295   0.00000  -0.00533   0.00147  -0.00389   1.70906
   A42        1.40257  -0.00002   0.00105   0.00005   0.00119   1.40376
   A43        1.70098  -0.00004   0.00088   0.00044   0.00132   1.70230
   A44        1.79207  -0.00002  -0.00263  -0.00007  -0.00272   1.78935
   A45        1.88494  -0.00001  -0.00011  -0.00009  -0.00020   1.88474
   A46        1.96770   0.00001  -0.00012   0.00004  -0.00008   1.96761
   A47        1.87245   0.00000   0.00025   0.00013   0.00039   1.87284
   A48        1.94275   0.00000  -0.00014  -0.00006  -0.00020   1.94254
   A49        1.87746   0.00000   0.00002  -0.00004  -0.00002   1.87745
   A50        1.91502   0.00000   0.00012   0.00002   0.00014   1.91516
   A51        1.88843   0.00002   0.00024   0.00018   0.00042   1.88885
   A52        1.86878  -0.00002  -0.00006  -0.00004  -0.00010   1.86868
   A53        1.81022   0.00000  -0.00008   0.00005  -0.00003   1.81019
   A54        1.95018  -0.00001   0.00001  -0.00005  -0.00004   1.95015
   A55        1.96530  -0.00005  -0.00030  -0.00024  -0.00055   1.96475
   A56        1.97093   0.00006   0.00021   0.00012   0.00033   1.97126
   A57        1.95372   0.00000   0.00003   0.00001   0.00005   1.95376
   A58        1.94170   0.00001   0.00004   0.00003   0.00007   1.94177
   A59        1.90659  -0.00001  -0.00009  -0.00006  -0.00015   1.90644
   A60        1.89164   0.00000   0.00003   0.00003   0.00007   1.89171
   A61        1.88520   0.00000  -0.00002  -0.00002  -0.00005   1.88516
   A62        1.88282   0.00000   0.00000   0.00001   0.00002   1.88283
   A63        1.93087   0.00000   0.00006  -0.00003   0.00003   1.93090
   A64        1.96445  -0.00005  -0.00016  -0.00027  -0.00045   1.96400
   A65        2.01276  -0.00001  -0.00042  -0.00060  -0.00103   2.01174
   A66        1.89405   0.00003  -0.00018   0.00011  -0.00006   1.89399
   A67        1.87133   0.00002   0.00043   0.00022   0.00067   1.87200
   A68        1.88004   0.00001   0.00024   0.00033   0.00057   1.88061
   A69        1.83276  -0.00001   0.00015   0.00032   0.00046   1.83322
   A70        1.97191   0.00000  -0.00052   0.00036  -0.00022   1.97169
   A71        1.99497   0.00003  -0.00059   0.00009  -0.00047   1.99450
   A72        1.80471  -0.00001   0.00091  -0.00008   0.00084   1.80555
   A73        1.90883  -0.00001  -0.00006  -0.00009  -0.00013   1.90870
   A74        1.92389  -0.00001   0.00030  -0.00020   0.00011   1.92399
   A75        1.85261   0.00000   0.00009  -0.00012  -0.00004   1.85257
   A76        2.01407   0.00002  -0.00006  -0.00012  -0.00019   2.01387
   A77        2.13231   0.00001  -0.00018  -0.00002  -0.00021   2.13209
   A78        2.13629  -0.00003   0.00025   0.00015   0.00043   2.13672
   A79        2.01821   0.00004   0.00017   0.00009   0.00019   2.01839
   A80        1.97855  -0.00004   0.00012   0.00001   0.00012   1.97867
    D1       -1.21998   0.00000  -0.00009  -0.00175  -0.00185  -1.22184
    D2        1.00026  -0.00001  -0.00015  -0.00174  -0.00190   0.99836
    D3        3.05077   0.00002   0.00013  -0.00199  -0.00187   3.04890
    D4        2.97107  -0.00002  -0.00039  -0.00201  -0.00239   2.96869
    D5       -1.09187  -0.00003  -0.00044  -0.00200  -0.00244  -1.09431
    D6        0.95864   0.00000  -0.00017  -0.00225  -0.00241   0.95623
    D7        0.86425  -0.00003  -0.00015  -0.00192  -0.00206   0.86218
    D8        3.08449  -0.00004  -0.00020  -0.00191  -0.00211   3.08238
    D9       -1.14818  -0.00001   0.00008  -0.00216  -0.00209  -1.15027
   D10       -1.81262  -0.00014  -0.00180  -0.00234  -0.00416  -1.81678
   D11        1.30788  -0.00012  -0.00122  -0.00213  -0.00335   1.30453
   D12        0.32474  -0.00001  -0.00092  -0.00273  -0.00367   0.32107
   D13       -2.83794   0.00001  -0.00034  -0.00252  -0.00286  -2.84080
   D14        2.39081  -0.00005  -0.00148  -0.00284  -0.00433   2.38648
   D15       -0.77187  -0.00002  -0.00089  -0.00263  -0.00352  -0.77539
   D16       -2.47284   0.00005  -0.00142   0.00555   0.00413  -2.46871
   D17       -0.44184   0.00002  -0.00105   0.00510   0.00405  -0.43779
   D18        1.82115   0.00010   0.00176   0.00334   0.00509   1.82624
   D19        1.66336  -0.00001  -0.00232   0.00549   0.00316   1.66652
   D20       -2.58882  -0.00004  -0.00195   0.00504   0.00308  -2.58574
   D21       -0.32584   0.00003   0.00086   0.00329   0.00413  -0.32171
   D22       -0.38578   0.00001  -0.00185   0.00587   0.00402  -0.38176
   D23        1.64522  -0.00002  -0.00148   0.00542   0.00394   1.64916
   D24       -2.37498   0.00006   0.00133   0.00366   0.00498  -2.36999
   D25       -0.86774   0.00005  -0.00086   0.00156   0.00070  -0.86703
   D26       -2.94052   0.00005  -0.00091   0.00152   0.00061  -2.93991
   D27        1.28065   0.00005  -0.00070   0.00171   0.00101   1.28166
   D28       -3.10949  -0.00002  -0.00109   0.00183   0.00074  -3.10876
   D29        1.10091  -0.00003  -0.00114   0.00179   0.00064   1.10155
   D30       -0.96111  -0.00003  -0.00093   0.00197   0.00105  -0.96006
   D31        1.10820   0.00000  -0.00102   0.00179   0.00077   1.10898
   D32       -0.96458  -0.00001  -0.00107   0.00175   0.00068  -0.96390
   D33       -3.02660  -0.00001  -0.00086   0.00194   0.00108  -3.02551
   D34        0.98548   0.00002   0.00184  -0.00436  -0.00252   0.98296
   D35       -1.14813   0.00003   0.00170  -0.00373  -0.00203  -1.15016
   D36        3.06272   0.00002   0.00174  -0.00375  -0.00201   3.06071
   D37       -3.06538  -0.00003   0.00170  -0.00400  -0.00230  -3.06768
   D38        1.08420  -0.00002   0.00157  -0.00337  -0.00181   1.08239
   D39       -0.98814  -0.00002   0.00161  -0.00340  -0.00179  -0.98992
   D40       -1.01501  -0.00002   0.00154  -0.00400  -0.00246  -1.01747
   D41        3.13456  -0.00001   0.00140  -0.00337  -0.00197   3.13260
   D42        1.06223  -0.00001   0.00145  -0.00340  -0.00195   1.06028
   D43       -0.15115  -0.00002   0.00014   0.00080   0.00096  -0.15019
   D44        3.01129  -0.00005  -0.00044   0.00059   0.00016   3.01145
   D45        0.08046  -0.00004  -0.00042  -0.00034  -0.00077   0.07970
   D46       -3.08164  -0.00001   0.00015  -0.00013   0.00002  -3.08162
   D47       -0.04434   0.00002   0.00037   0.00095   0.00131  -0.04304
   D48        1.69832   0.00002   0.00301  -0.00005   0.00299   1.70131
   D49        2.75200   0.00004   0.00897  -0.00050   0.00851   2.76051
   D50       -1.73270   0.00003   0.00628  -0.00063   0.00565  -1.72705
   D51        0.22063  -0.00003  -0.00067  -0.00248  -0.00313   0.21750
   D52       -2.61391  -0.00007   0.00214  -0.00229  -0.00011  -2.61402
   D53       -0.95424   0.00001   0.01365  -0.00408   0.00954  -0.94469
   D54        1.93208  -0.00004   0.00222  -0.00301  -0.00078   1.93130
   D55       -1.84069   0.00001   0.00105  -0.00378  -0.00272  -1.84341
   D56        1.60796  -0.00004   0.00386  -0.00359   0.00030   1.60826
   D57       -3.01555   0.00005   0.01537  -0.00538   0.00995  -3.00560
   D58       -0.12924  -0.00001   0.00394  -0.00431  -0.00037  -0.12961
   D59        2.43409   0.00000   0.00199  -0.00410  -0.00210   2.43199
   D60       -0.40045  -0.00004   0.00480  -0.00391   0.00092  -0.39953
   D61        1.25923   0.00004   0.01631  -0.00570   0.01057   1.26980
   D62       -2.13764  -0.00001   0.00488  -0.00464   0.00025  -2.13739
   D63        0.89130   0.00003   0.01160   0.00276   0.01435   0.90565
   D64       -1.30657   0.00002   0.01263   0.00250   0.01512  -1.29144
   D65        2.97096   0.00002   0.01225   0.00266   0.01489   2.98585
   D66        2.57427   0.00003   0.01328   0.00183   0.01513   2.58940
   D67        0.37640   0.00001   0.01431   0.00158   0.01590   0.39230
   D68       -1.62926   0.00001   0.01393   0.00173   0.01567  -1.61360
   D69       -0.18776   0.00001   0.00557   0.00324   0.00882  -0.17894
   D70       -2.38562   0.00000   0.00661   0.00298   0.00959  -2.37603
   D71        1.89190   0.00000   0.00623   0.00313   0.00936   1.90126
   D72       -1.96224   0.00003   0.00828   0.00337   0.01166  -1.95058
   D73        2.12308   0.00002   0.00931   0.00312   0.01243   2.13551
   D74        0.11742   0.00002   0.00893   0.00327   0.01220   0.12962
   D75       -2.73888  -0.00004  -0.00078  -0.00178  -0.00257  -2.74145
   D76       -1.59765  -0.00010  -0.01425  -0.00024  -0.01443  -1.61209
   D77        0.13533   0.00000  -0.00412  -0.00186  -0.00598   0.12935
   D78        1.80304  -0.00004  -0.00260  -0.00138  -0.00396   1.79908
   D79       -1.08375   0.00000  -0.00148  -0.00012  -0.00160  -1.08535
   D80       -3.13682   0.00001  -0.00156  -0.00016  -0.00172  -3.13854
   D81        0.90652  -0.00002  -0.00160  -0.00008  -0.00169   0.90483
   D82        3.07810   0.00000  -0.00114   0.00001  -0.00113   3.07697
   D83        1.02503   0.00002  -0.00122  -0.00002  -0.00125   1.02378
   D84       -1.21482  -0.00001  -0.00127   0.00005  -0.00122  -1.21604
   D85        1.00198   0.00000  -0.00116   0.00009  -0.00107   1.00091
   D86       -1.05109   0.00001  -0.00124   0.00005  -0.00119  -1.05228
   D87        2.99225  -0.00001  -0.00128   0.00012  -0.00116   2.99109
   D88       -3.09158   0.00001   0.00018  -0.00074  -0.00056  -3.09214
   D89        1.07226   0.00000   0.00008  -0.00081  -0.00072   1.07153
   D90       -1.00444   0.00000   0.00011  -0.00080  -0.00069  -1.00513
   D91       -1.02675   0.00001   0.00043  -0.00057  -0.00013  -1.02688
   D92        3.13709   0.00001   0.00034  -0.00064  -0.00030   3.13679
   D93        1.06039   0.00001   0.00037  -0.00063  -0.00026   1.06013
   D94        1.21011  -0.00002   0.00020  -0.00084  -0.00064   1.20947
   D95       -0.90924  -0.00002   0.00011  -0.00091  -0.00080  -0.91004
   D96       -2.98594  -0.00002   0.00014  -0.00090  -0.00077  -2.98670
   D97        0.76338   0.00001   0.00080   0.00016   0.00096   0.76434
   D98        2.91793  -0.00001   0.00092  -0.00026   0.00066   2.91859
   D99       -1.31570   0.00000   0.00072  -0.00015   0.00057  -1.31514
   D100      -1.27403   0.00001   0.00072   0.00003   0.00074  -1.27329
   D101       0.88051  -0.00001   0.00083  -0.00039   0.00045   0.88097
   D102       2.93007   0.00000   0.00064  -0.00028   0.00035   2.93042
   D103       2.78020   0.00001   0.00079   0.00020   0.00098   2.78118
   D104      -1.34844   0.00000   0.00090  -0.00022   0.00069  -1.34775
   D105       0.70112   0.00001   0.00070  -0.00011   0.00059   0.70171
   D106       3.10529   0.00002   0.00084   0.00047   0.00130   3.10659
   D107      -0.00249  -0.00001   0.00053   0.00013   0.00067  -0.00182
   D108       2.43426  -0.00004  -0.00632  -0.00466  -0.01099   2.42327
   D109      -1.60561  -0.00001  -0.00757  -0.00433  -0.01190  -1.61751
   D110       0.42492  -0.00002  -0.00733  -0.00465  -0.01197   0.41295
   D111       0.20286  -0.00002  -0.00599  -0.00384  -0.00985   0.19301
   D112       2.44617   0.00002  -0.00724  -0.00352  -0.01076   2.43541
   D113      -1.80648   0.00000  -0.00700  -0.00384  -0.01083  -1.81731
   D114      -1.76169  -0.00002  -0.00649  -0.00446  -0.01096  -1.77265
   D115       0.48162   0.00001  -0.00773  -0.00414  -0.01188   0.46975
   D116       2.51216   0.00000  -0.00749  -0.00446  -0.01194   2.50021
   D117       0.86907   0.00003   0.00264   0.00293   0.00558   0.87465
   D118      -2.30642   0.00007   0.00294   0.00326   0.00619  -2.30023
   D119       3.07205  -0.00002   0.00247   0.00230   0.00477   3.07682
   D120      -0.10344   0.00002   0.00277   0.00263   0.00539  -0.09806
   D121      -1.21462   0.00000   0.00300   0.00291   0.00592  -1.20870
   D122       1.89307   0.00004   0.00330   0.00324   0.00654   1.89961
   D123       3.05233   0.00003   0.00213   0.00037   0.00250   3.05483
   D124      -0.05309  -0.00001   0.00181   0.00002   0.00184  -0.05124
         Item               Value     Threshold  Converged?
 Maximum Force            0.000143     0.000450     YES
 RMS     Force            0.000035     0.000300     YES
 Maximum Displacement     0.060246     0.001800     NO 
 RMS     Displacement     0.014461     0.001200     NO 
 Predicted change in Energy=-4.423226D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  3 13:12:35 2021, MaxMem=  4294967296 cpu:        75.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.023670    0.273855   -0.669298
      2          6           0        3.526072   -1.182253   -0.831469
      3          6           0        4.952707   -1.366603   -0.325617
      4          1           0        5.626121   -0.614021   -0.726151
      5          1           0        5.321805   -2.334667   -0.645446
      6          1           0        5.009774   -1.353443    0.759295
      7          6           0        2.588776   -2.219129   -0.222165
      8          1           0        1.580853   -2.159166   -0.619389
      9          1           0        2.534855   -2.126085    0.859344
     10          1           0        2.961652   -3.212950   -0.444660
     11          6           0        2.795440    0.645534    0.780158
     12          8           0        1.677743    0.711820    1.248670
     13          7           0        1.745376    0.482962   -1.371282
     14          1           0        1.735252    1.396221   -1.802027
     15          1           0        1.653143   -0.181141   -2.124458
     16         29           0        0.146735    0.566447   -0.064656
     17          1           0       -3.788312   -0.630966   -1.932443
     18          1           0       -3.597127    1.577113   -0.741922
     19          1           0       -4.427472    0.874680    0.639281
     20          6           0       -4.295179    0.802360   -0.436859
     21          6           0       -3.840935   -0.595179   -0.846670
     22          1           0       -4.988844   -1.663023    0.661165
     23          6           0       -4.837989   -1.663054   -0.411617
     24          1           0       -4.509512   -2.653848   -0.711328
     25          8           0       -2.940165   -1.134273    1.900579
     26          6           0       -2.395790   -0.903341   -0.399809
     27          1           0       -5.249695    1.027589   -0.899924
     28          7           0       -1.389550   -0.176154   -1.198518
     29          6           0       -2.098160   -0.627088    1.054742
     30          8           0       -1.117510   -0.003056    1.412623
     31          1           0       -2.669592   -0.944071    2.803427
     32          1           0       -5.795588   -1.472119   -0.885135
     33         17           0       -0.376758    2.928254   -0.325706
     34          1           0        3.548117   -1.327584   -1.909110
     35          1           0        3.780621    0.936259   -1.076869
     36          8           0        3.812502    0.879592    1.556129
     37          1           0        4.652675    0.858057    1.097817
     38          1           0       -2.214504   -1.966915   -0.527537
     39          1           0       -1.093875   -0.753804   -1.969304
     40          1           0       -1.799984    0.650756   -1.608516
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548857   0.000000
     3  C    2.555465   1.524847   0.000000
     4  H    2.750328   2.178114   1.086413   0.000000
     5  H    3.476547   2.141803   1.084284   1.749213   0.000000
     6  H    2.938296   2.182019   1.086492   1.770079   1.741684
     7  C    2.569831   1.524758   2.515088   3.472151   2.768025
     8  H    2.829100   2.187056   3.476184   4.331635   3.745157
     9  H    2.887108   2.175356   2.797669   3.788938   3.174112
    10  H    3.494584   2.142877   2.717990   3.732702   2.526266
    11  C    1.513657   2.544007   3.150434   3.445025   4.158903
    12  O    2.383681   3.366127   4.186121   4.609497   5.113507
    13  N    1.473276   2.497041   3.847242   4.084084   4.610500
    14  H    2.050074   3.285963   4.490546   4.509705   5.302884
    15  H    2.050088   2.486345   3.940593   4.234053   4.503803
    16  Cu   2.954312   3.881479   5.186728   5.644001   5.961136
    17  H    6.986941   7.417296   8.917874   9.491416   9.356987
    18  H    6.748238   7.639508   9.051985   9.479959   9.739542
    19  H    7.588998   8.345833   9.692374  10.254528  10.344024
    20  C    7.341587   8.078761   9.499482  10.026066  10.117847
    21  C    6.921668   7.390377   8.842778   9.467841   9.328564
    22  H    8.349970   8.658111   9.994800  10.756510  10.414788
    23  C    8.100846   8.388383   9.795560  10.521264  10.184653
    24  H    8.082205   8.170106   9.557162  10.338866   9.836717
    25  O    6.644879   7.019872   8.204105   8.975055   8.728307
    26  C    5.552384   5.944121   7.363459   8.033757   7.853045
    27  H    8.310829   9.049982  10.495284  11.000384  11.096222
    28  N    4.467561   5.030935   6.511785   7.045175   7.071588
    29  C    5.478792   5.958019   7.222672   7.926933   7.801433
    30  O    4.643323   5.290493   6.459743   7.100999   7.151003
    31  H    6.779114   7.187172   8.250387   9.021402   8.814245
    32  H    8.993016   9.326320  10.763365  11.455001  11.153379
    33  Cl   4.327448   5.690707   6.844632   6.981591   7.763646
    34  H    2.092076   1.087620   2.117037   2.495328   2.399382
    35  H    1.085296   2.147815   2.690974   2.435619   3.641474
    36  O    2.437559   3.167628   3.144269   3.275499   4.178085
    37  H    2.473386   3.025597   2.658062   2.538004   3.698674
    38  H    5.699089   5.801921   7.195141   7.958967   7.546198
    39  H    4.438500   4.777254   6.295902   6.835445   6.738893
    40  H    4.928674   5.686000   7.163407   7.584540   7.782039
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.752073   0.000000
     8  H    3.782520   1.085031   0.000000
     9  H    2.594649   1.086842   1.760075   0.000000
    10  H    3.016965   1.084537   1.745736   1.750388   0.000000
    11  C    2.983223   3.041982   3.361591   2.784968   4.051630
    12  O    3.950599   3.403498   3.426601   2.989970   4.463139
    13  N    4.309064   3.055010   2.751954   3.522228   3.999715
    14  H    4.984328   4.036735   3.750100   4.486524   4.958928
    15  H    4.577914   2.940668   2.486573   3.669237   3.704833
    16  Cu   5.292828   3.707804   3.129440   3.715726   4.727791
    17  H    9.228963   6.790771   5.734758   7.071910   7.378493
    18  H    9.215235   7.276469   6.386414   7.340227   8.127155
    19  H    9.697450   7.716312   6.847513   7.584656   8.513682
    20  C    9.626028   7.520926   6.582683   7.543560   8.293634
    21  C    9.027133   6.660961   5.647433   6.775312   7.299967
    22  H   10.003890   7.649173   6.711698   7.540540   8.175298
    23  C    9.921962   7.449963   6.441338   7.495904   7.952211
    24  H    9.719598   7.128391   6.111114   7.236619   7.496799
    25  O    8.034431   6.020975   5.276386   5.660716   6.682252
    26  C    7.509227   5.158368   4.176003   5.233721   5.834251
    27  H   10.662037   8.511297   7.542579   8.581370   9.252873
    28  N    6.794880   4.577564   3.618152   4.841279   5.359421
    29  C    7.151056   5.111992   4.322629   4.873397   5.876784
    30  O    6.308248   4.617366   4.007375   4.260651   5.512938
    31  H    7.957306   6.199227   5.590922   5.680043   6.885404
    32  H   10.930420   8.443644   7.413133   8.536227   8.939450
    33  Cl   6.965980   5.941436   5.458968   5.952157   6.990960
    34  H    3.042613   2.135643   2.495002   3.054282   2.458284
    35  H    3.181989   3.479581   3.824908   3.831292   4.276253
    36  O    2.656097   3.776494   4.352837   3.339459   4.634222
    37  H    2.265579   3.933332   4.635571   3.667033   4.670320
    38  H    7.363591   4.819581   3.801333   4.950271   5.324665
    39  H    6.712626   4.331466   3.309303   4.801259   4.981891
    40  H    7.483057   5.423967   4.506006   5.708941   6.241471
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.213731   0.000000
    13  N    2.399533   2.630798   0.000000
    14  H    2.890539   3.127054   1.009795   0.000000
    15  H    3.228782   3.489409   1.008372   1.612072   0.000000
    16  Cu   2.781295   2.022360   2.066373   2.496071   2.659124
    17  H    7.234187   6.465316   5.672517   5.885258   5.463391
    18  H    6.636978   5.703984   5.489591   5.439744   5.706855
    19  H    7.227918   6.137713   6.503834   6.649147   6.762165
    20  C    7.196013   6.206851   6.120741   6.211477   6.260814
    21  C    6.944595   6.046031   5.713534   5.997686   5.655887
    22  H    8.120262   7.101296   7.354305   7.787153   7.353343
    23  C    8.063445   7.131012   6.990496   7.382404   6.874931
    24  H    8.153084   7.311049   7.028424   7.522616   6.788927
    25  O    6.109027   5.015786   5.939261   6.478597   6.181251
    26  C    5.544385   4.681869   4.473797   4.931502   4.459803
    27  H    8.227566   7.259859   7.032057   7.052600   7.114048
    28  N    4.701540   4.023122   3.208122   3.549785   3.180467
    29  C    5.063821   4.010950   4.678736   5.191335   4.937454
    30  O    4.016449   2.889873   4.022743   4.519979   4.496574
    31  H    6.040449   4.904953   6.241519   6.788948   6.599405
    32  H    9.003522   8.073003   7.805436   8.110587   7.660688
    33  Cl   4.061599   3.407669   3.402372   2.997871   4.126056
    34  H    3.419339   4.198695   2.610978   3.273692   2.225227
    35  H    2.122181   3.143342   2.105796   2.218323   2.621486
    36  O    1.300511   2.163302   3.605559   3.982347   4.397125
    37  H    1.896152   2.982342   3.832692   4.148503   4.523293
    38  H    5.799525   5.047783   4.732278   5.341870   4.549487
    39  H    4.964319   4.492802   3.154135   3.557323   2.810360
    40  H    5.179161   4.501313   3.557248   3.618156   3.589196
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.517414   0.000000
    18  H    3.936577   2.515851   0.000000
    19  H    4.638308   3.047828   1.758012   0.000000
    20  C    4.463719   2.132629   1.086546   1.086651   0.000000
    21  C    4.226397   1.087636   2.188440   2.170843   1.525581
    22  H    5.645486   3.038621   3.795261   2.599144   2.786564
    23  C    5.471611   2.116586   3.485329   2.777229   2.524588
    24  H    5.698168   2.470486   4.328327   3.779072   3.473708
    25  O    4.035287   3.957870   3.842659   2.799794   3.324189
    26  C    2.955848   2.088606   2.777212   2.892887   2.553129
    27  H    5.480126   2.439782   1.748692   1.751738   1.084555
    28  N    2.048725   2.549423   2.855840   3.702800   3.159160
    29  C    2.777972   3.432187   3.214561   2.802429   3.015806
    30  O    2.026081   4.326306   3.645202   3.510601   3.763889
    31  H    4.294095   4.876273   4.448166   3.328892   4.023929
    32  H    6.335625   2.415274   3.761856   3.114972   2.761419
    33  Cl   2.433171   5.185398   3.517043   4.642914   4.459350
    34  H    4.307988   7.369465   7.800904   8.657613   8.259629
    35  H    3.790312   7.776693   7.413100   8.385806   8.102227
    36  O    4.020305   8.498488   7.789106   8.290826   8.349398
    37  H    4.662604   9.091201   8.482978   9.091732   9.078679
    38  H    3.493942   2.497077   3.810216   3.785941   3.465013
    39  H    2.628661   2.697488   3.633994   4.535365   3.875355
    40  H    2.486026   2.387717   2.199739   3.465029   2.760754
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.175213   0.000000
    23  C    1.524383   1.083337   0.000000
    24  H    2.168740   1.759327   1.086001   0.000000
    25  O    2.940985   2.452103   3.037697   3.405000   0.000000
    26  C    1.543727   2.902879   2.557662   2.762089   2.375176
    27  H    2.149609   3.121608   2.765412   3.759843   4.224973
    28  N    2.511705   4.315566   3.836902   4.013787   3.595387
    29  C    2.579467   3.095822   3.275683   3.611285   1.296784
    30  O    3.587765   4.278715   4.463788   4.800369   2.199959
    31  H    3.849283   3.238072   3.944032   4.319971   0.961519
    32  H    2.142702   1.754515   1.085205   1.755188   4.003472
    33  Cl   4.968551   6.582178   6.402349   6.956165   5.294481
    34  H    7.500885   8.921800   8.525362   8.253426   7.526546
    35  H    7.777300   9.310238   9.026595   9.041504   7.636835
    36  O    8.156193   9.204865   9.228655   9.321077   7.054984
    37  H    8.833704   9.975238   9.935144   9.977582   7.890818
    38  H    2.151460   3.033533   2.643566   2.402648   2.667513
    39  H    2.971835   4.787151   4.155900   4.106001   4.304595
    40  H    2.509630   4.546851   4.001969   4.366566   4.098792
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.481865   0.000000
    28  N    1.476231   4.054488   0.000000
    29  C    1.510172   4.060893   2.404715   0.000000
    30  O    2.393621   4.846138   2.630975   1.216211   0.000000
    31  H    3.215174   4.925361   4.271272   1.866792   2.286657
    32  H    3.481045   2.558663   4.603358   4.260067   5.415002
    33  Cl   4.331640   5.261917   3.380074   4.184414   3.487561
    34  H    6.147195   9.163339   5.119696   6.415259   5.878466
    35  H    6.480015   9.032511   5.289889   6.445765   5.574188
    36  O    6.748884   9.390288   5.980303   6.120245   5.010457
    37  H    7.417969  10.103298   6.546085   6.912400   5.842573
    38  H    1.086447   4.279966   2.082688   2.076603   2.970582
    39  H    2.044665   4.646264   1.007578   3.188965   3.464334
    40  H    2.056982   3.541838   1.010116   2.968962   3.165521
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.863761   0.000000
    33  Cl   5.481191   7.002854   0.000000
    34  H    7.811209   9.400757   6.001996   0.000000
    35  H    7.758710   9.876276   4.670769   2.423152   0.000000
    36  O    6.848287  10.188508   5.028739   4.116965   2.633800
    37  H    7.731258  10.887057   5.622039   3.877973   2.344323
    38  H    3.514062   3.632749   5.232659   5.960309   6.683689
    39  H    5.029716   4.878268   4.095512   4.677707   5.235787
    40  H    4.771261   4.582001   2.976268   5.710198   5.613137
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.957290   0.000000
    38  H    6.983485   7.601341   0.000000
    39  H    6.258530   6.710302   2.192291   0.000000
    40  H    6.447274   7.000286   2.862262   1.612930   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.83D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.983883    0.135614   -0.678617
      2          6           0        3.459063   -1.329053   -0.845687
      3          6           0        4.885805   -1.539299   -0.350347
      4          1           0        5.569614   -0.798437   -0.755099
      5          1           0        5.235266   -2.513467   -0.673682
      6          1           0        4.950941   -1.528238    0.734134
      7          6           0        2.507863   -2.349669   -0.230505
      8          1           0        1.498324   -2.271360   -0.620362
      9          1           0        2.463431   -2.256756    0.851446
     10          1           0        2.861345   -3.349755   -0.456559
     11          6           0        2.772801    0.509857    0.772777
     12          8           0        1.659879    0.595582    1.249433
     13          7           0        1.704477    0.368164   -1.371138
     14          1           0        1.707519    1.281887   -1.801006
     15          1           0        1.594977   -0.293439   -2.124201
     16         29           0        0.117067    0.478821   -0.052888
     17          1           0       -3.852102   -0.646423   -1.893146
     18          1           0       -3.612983    1.556712   -0.702128
     19          1           0       -4.445708    0.867811    0.684447
     20          6           0       -4.322510    0.794217   -0.392686
     21          6           0       -3.896225   -0.610785   -0.806990
     22          1           0       -5.052054   -1.659506    0.708199
     23          6           0       -4.908985   -1.661157   -0.365648
     24          1           0       -4.600397   -2.657348   -0.668590
     25          8           0       -2.985368   -1.168580    1.933192
     26          6           0       -2.453610   -0.945095   -0.370880
     27          1           0       -5.276183    1.036880   -0.848626
     28          7           0       -1.440369   -0.235158   -1.176231
     29          6           0       -2.140594   -0.675637    1.081714
     30          8           0       -1.146414   -0.069535    1.433020
     31          1           0       -2.704926   -0.984128    2.834219
     32          1           0       -5.866427   -1.452718   -0.832047
     33         17           0       -0.366115    2.849840   -0.308091
     34          1           0        3.470721   -1.473680   -1.923585
     35          1           0        3.749554    0.784830   -1.091089
     36          8           0        3.799457    0.724982    1.541558
     37          1           0        4.635777    0.688935    1.077151
     38          1           0       -2.292240   -2.011602   -0.500841
     39          1           0       -1.160619   -0.817217   -1.949639
     40          1           0       -1.838951    0.599342   -1.582526
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5821805      0.1897461      0.1715942
 Leave Link  202 at Tue Aug  3 13:12:35 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2177.2245087557 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2734
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.26D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     169
 GePol: Fraction of low-weight points (<1% of avg)   =       6.18%
 GePol: Cavity surface area                          =    367.164 Ang**2
 GePol: Cavity volume                                =    400.323 Ang**3
 Leave Link  301 at Tue Aug  3 13:12:35 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.22D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   593   593   593   593   593 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Aug  3 13:12:40 2021, MaxMem=  4294967296 cpu:        62.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  3 13:12:40 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31621.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000356    0.000360   -0.000648 Ang=  -0.09 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.74947313689    
 Leave Link  401 at Tue Aug  3 13:12:49 2021, MaxMem=  4294967296 cpu:       128.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22424268.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for    485.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.13D-15 for   2298    846.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2705.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.21D-11 for   2219   2214.
 E= -2905.09609676999    
 DIIS: error= 3.84D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09609676999     IErMin= 1 ErrMin= 3.84D-04
 ErrMax= 3.84D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 1.29D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.446 Goal=   None    Shift=    0.000
 Gap=     0.446 Goal=   None    Shift=    0.000
 RMSDP=3.89D-04 MaxDP=5.64D-02              OVMax= 2.95D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.85D-04    CP:  9.98D-01
 E= -2905.09656475168     Delta-E=       -0.000467981686 Rises=F Damp=F
 DIIS: error= 8.27D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09656475168     IErMin= 2 ErrMin= 8.27D-05
 ErrMax= 8.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-05 BMatP= 1.29D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D+00 0.111D+01
 Coeff:     -0.105D+00 0.111D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.09D-05 MaxDP=4.42D-03 DE=-4.68D-04 OVMax= 7.44D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.89D-05    CP:  9.98D-01  1.03D+00
 E= -2905.09657843741     Delta-E=       -0.000013685731 Rises=F Damp=F
 DIIS: error= 3.75D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09657843741     IErMin= 3 ErrMin= 3.75D-05
 ErrMax= 3.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 3.22D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.558D-01 0.455D+00 0.601D+00
 Coeff:     -0.558D-01 0.455D+00 0.601D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.21D-05 MaxDP=2.57D-03 DE=-1.37D-05 OVMax= 2.63D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.66D-06    CP:  9.98D-01  1.03D+00  9.62D-01
 E= -2905.09658059418     Delta-E=       -0.000002156771 Rises=F Damp=F
 DIIS: error= 1.77D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09658059418     IErMin= 4 ErrMin= 1.77D-05
 ErrMax= 1.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 1.17D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.342D-02-0.176D-01 0.239D+00 0.782D+00
 Coeff:     -0.342D-02-0.176D-01 0.239D+00 0.782D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.12D-06 MaxDP=7.20D-04 DE=-2.16D-06 OVMax= 1.61D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.62D-06    CP:  9.98D-01  1.03D+00  1.01D+00  1.02D+00
 E= -2905.09658094116     Delta-E=       -0.000000346984 Rises=F Damp=F
 DIIS: error= 1.16D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09658094116     IErMin= 5 ErrMin= 1.16D-05
 ErrMax= 1.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-07 BMatP= 1.49D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.249D-02-0.464D-01 0.844D-01 0.429D+00 0.531D+00
 Coeff:      0.249D-02-0.464D-01 0.844D-01 0.429D+00 0.531D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.07D-06 MaxDP=4.99D-04 DE=-3.47D-07 OVMax= 1.03D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.56D-07    CP:  9.98D-01  1.03D+00  1.04D+00  1.01D+00  8.62D-01
 E= -2905.09658103762     Delta-E=       -0.000000096457 Rises=F Damp=F
 DIIS: error= 1.09D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09658103762     IErMin= 6 ErrMin= 1.09D-05
 ErrMax= 1.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-08 BMatP= 3.58D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.126D-02-0.132D-01-0.513D-02 0.366D-01 0.170D+00 0.811D+00
 Coeff:      0.126D-02-0.132D-01-0.513D-02 0.366D-01 0.170D+00 0.811D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.08D-07 MaxDP=1.34D-04 DE=-9.65D-08 OVMax= 1.41D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.18D-07    CP:  9.98D-01  1.03D+00  1.05D+00  1.02D+00  9.13D-01
                    CP:  1.40D+00
 E= -2905.09658111449     Delta-E=       -0.000000076869 Rises=F Damp=F
 DIIS: error= 1.02D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09658111449     IErMin= 7 ErrMin= 1.02D-05
 ErrMax= 1.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-08 BMatP= 6.60D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.435D-03 0.131D-01-0.374D-01-0.160D+00-0.142D+00 0.368D+00
 Coeff-Com:  0.959D+00
 Coeff:     -0.435D-03 0.131D-01-0.374D-01-0.160D+00-0.142D+00 0.368D+00
 Coeff:      0.959D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.93D-07 MaxDP=8.06D-05 DE=-7.69D-08 OVMax= 1.99D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.13D-07    CP:  9.98D-01  1.03D+00  1.05D+00  1.04D+00  9.85D-01
                    CP:  1.74D+00  1.65D+00
 E= -2905.09658121117     Delta-E=       -0.000000096686 Rises=F Damp=F
 DIIS: error= 9.19D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09658121117     IErMin= 8 ErrMin= 9.19D-06
 ErrMax= 9.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-08 BMatP= 5.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.145D-02 0.184D-01-0.706D-02-0.872D-01-0.209D+00-0.729D+00
 Coeff-Com:  0.286D+00 0.173D+01
 Coeff:     -0.145D-02 0.184D-01-0.706D-02-0.872D-01-0.209D+00-0.729D+00
 Coeff:      0.286D+00 0.173D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.50D-06 MaxDP=1.63D-04 DE=-9.67D-08 OVMax= 4.33D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.13D-07    CP:  9.98D-01  1.03D+00  1.06D+00  1.06D+00  1.05D+00
                    CP:  2.40D+00  3.00D+00  2.60D+00
 E= -2905.09658138235     Delta-E=       -0.000000171176 Rises=F Damp=F
 DIIS: error= 6.95D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09658138235     IErMin= 9 ErrMin= 6.95D-06
 ErrMax= 6.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-08 BMatP= 3.76D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.358D-03-0.496D-02 0.414D-01 0.143D+00 0.536D-01-0.907D+00
 Coeff-Com: -0.104D+01 0.106D+01 0.165D+01
 Coeff:     -0.358D-03-0.496D-02 0.414D-01 0.143D+00 0.536D-01-0.907D+00
 Coeff:     -0.104D+01 0.106D+01 0.165D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.45D-06 MaxDP=2.68D-04 DE=-1.71D-07 OVMax= 7.14D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.80D-06    CP:  9.98D-01  1.03D+00  1.07D+00  1.09D+00  1.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2905.09658155873     Delta-E=       -0.000000176384 Rises=F Damp=F
 DIIS: error= 3.27D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09658155873     IErMin=10 ErrMin= 3.27D-06
 ErrMax= 3.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-09 BMatP= 2.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.739D-03-0.134D-01 0.200D-01 0.106D+00 0.148D+00 0.690D-01
 Coeff-Com: -0.565D+00-0.590D+00 0.623D+00 0.120D+01
 Coeff:      0.739D-03-0.134D-01 0.200D-01 0.106D+00 0.148D+00 0.690D-01
 Coeff:     -0.565D+00-0.590D+00 0.623D+00 0.120D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.69D-06 MaxDP=1.78D-04 DE=-1.76D-07 OVMax= 4.77D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.40D-07    CP:  9.98D-01  1.03D+00  1.08D+00  1.12D+00  1.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.75D+00
 E= -2905.09658160500     Delta-E=       -0.000000046265 Rises=F Damp=F
 DIIS: error= 1.17D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09658160500     IErMin=11 ErrMin= 1.17D-06
 ErrMax= 1.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 6.86D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.199D-03-0.215D-02-0.115D-02 0.313D-02 0.250D-01 0.123D+00
 Coeff-Com:  0.276D-01-0.258D+00-0.900D-01 0.248D+00 0.925D+00
 Coeff:      0.199D-03-0.215D-02-0.115D-02 0.313D-02 0.250D-01 0.123D+00
 Coeff:      0.276D-01-0.258D+00-0.900D-01 0.248D+00 0.925D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.39D-07 MaxDP=4.40D-05 DE=-4.63D-08 OVMax= 7.96D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.18D-07    CP:  9.98D-01  1.03D+00  1.08D+00  1.13D+00  1.17D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.16D+00
 E= -2905.09658160821     Delta-E=       -0.000000003210 Rises=F Damp=F
 DIIS: error= 1.27D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09658160821     IErMin=11 ErrMin= 1.17D-06
 ErrMax= 1.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-10 BMatP= 1.30D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-03 0.283D-02-0.563D-02-0.266D-01-0.293D-01 0.214D-01
 Coeff-Com:  0.159D+00 0.693D-01-0.196D+00-0.232D+00 0.308D+00 0.930D+00
 Coeff:     -0.130D-03 0.283D-02-0.563D-02-0.266D-01-0.293D-01 0.214D-01
 Coeff:      0.159D+00 0.693D-01-0.196D+00-0.232D+00 0.308D+00 0.930D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.44D-07 MaxDP=1.54D-05 DE=-3.21D-09 OVMax= 3.25D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.67D-08    CP:  9.98D-01  1.03D+00  1.08D+00  1.13D+00  1.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.23D+00  1.28D+00
 E= -2905.09658160984     Delta-E=       -0.000000001635 Rises=F Damp=F
 DIIS: error= 1.17D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09658160984     IErMin=11 ErrMin= 1.17D-06
 ErrMax= 1.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-10 BMatP= 8.37D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.862D-04 0.541D-03 0.218D-02 0.588D-02-0.645D-02-0.840D-01
 Coeff-Com: -0.602D-01 0.142D+00 0.103D+00-0.778D-01-0.654D+00-0.261D+00
 Coeff-Com:  0.189D+01
 Coeff:     -0.862D-04 0.541D-03 0.218D-02 0.588D-02-0.645D-02-0.840D-01
 Coeff:     -0.602D-01 0.142D+00 0.103D+00-0.778D-01-0.654D+00-0.261D+00
 Coeff:      0.189D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.88D-07 MaxDP=2.21D-05 DE=-1.64D-09 OVMax= 4.10D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.52D-08    CP:  9.98D-01  1.03D+00  1.08D+00  1.13D+00  1.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.30D+00  1.76D+00  1.98D+00
 E= -2905.09658161220     Delta-E=       -0.000000002355 Rises=F Damp=F
 DIIS: error= 9.29D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09658161220     IErMin=14 ErrMin= 9.29D-07
 ErrMax= 9.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-10 BMatP= 5.92D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-03-0.327D-02 0.815D-02 0.368D-01 0.328D-01-0.735D-01
 Coeff-Com: -0.235D+00-0.592D-03 0.296D+00 0.252D+00-0.763D+00-0.132D+01
 Coeff-Com:  0.112D+01 0.165D+01
 Coeff:      0.116D-03-0.327D-02 0.815D-02 0.368D-01 0.328D-01-0.735D-01
 Coeff:     -0.235D+00-0.592D-03 0.296D+00 0.252D+00-0.763D+00-0.132D+01
 Coeff:      0.112D+01 0.165D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.91D-07 MaxDP=3.73D-05 DE=-2.35D-09 OVMax= 7.18D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.07D-07    CP:  9.98D-01  1.03D+00  1.08D+00  1.13D+00  1.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.04D+00
                    CP:  1.41D+00  2.08D+00  3.00D+00  2.53D+00
 E= -2905.09658161509     Delta-E=       -0.000000002896 Rises=F Damp=F
 DIIS: error= 4.55D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09658161509     IErMin=15 ErrMin= 4.55D-07
 ErrMax= 4.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 4.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-03-0.238D-02 0.360D-02 0.190D-01 0.239D-01 0.116D-01
 Coeff-Com: -0.108D+00-0.912D-01 0.111D+00 0.212D+00-0.440D-01-0.652D+00
 Coeff-Com: -0.525D+00 0.993D+00 0.105D+01
 Coeff:      0.127D-03-0.238D-02 0.360D-02 0.190D-01 0.239D-01 0.116D-01
 Coeff:     -0.108D+00-0.912D-01 0.111D+00 0.212D+00-0.440D-01-0.652D+00
 Coeff:     -0.525D+00 0.993D+00 0.105D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.10D-07 MaxDP=2.80D-05 DE=-2.90D-09 OVMax= 5.46D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.88D-08    CP:  9.98D-01  1.03D+00  1.08D+00  1.14D+00  1.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.49D+00  2.37D+00  3.00D+00  3.00D+00  1.85D+00
 E= -2905.09658161592     Delta-E=       -0.000000000826 Rises=F Damp=F
 DIIS: error= 1.30D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09658161592     IErMin=16 ErrMin= 1.30D-07
 ErrMax= 1.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-11 BMatP= 1.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.768D-05 0.158D-03-0.112D-02-0.392D-02-0.163D-02 0.253D-01
 Coeff-Com:  0.282D-01-0.262D-01-0.482D-01-0.184D-02 0.190D+00 0.145D+00
 Coeff-Com: -0.445D+00-0.138D+00 0.310D+00 0.967D+00
 Coeff:      0.768D-05 0.158D-03-0.112D-02-0.392D-02-0.163D-02 0.253D-01
 Coeff:      0.282D-01-0.262D-01-0.482D-01-0.184D-02 0.190D+00 0.145D+00
 Coeff:     -0.445D+00-0.138D+00 0.310D+00 0.967D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.95D-08 MaxDP=9.69D-06 DE=-8.26D-10 OVMax= 1.61D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.27D-08    CP:  9.98D-01  1.03D+00  1.08D+00  1.14D+00  1.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.12D+00
                    CP:  1.51D+00  2.40D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.38D+00
 E= -2905.09658161608     Delta-E=       -0.000000000162 Rises=F Damp=F
 DIIS: error= 3.24D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09658161608     IErMin=17 ErrMin= 3.24D-08
 ErrMax= 3.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-12 BMatP= 2.45D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.211D-04 0.517D-03-0.117D-02-0.517D-02-0.533D-02 0.844D-02
 Coeff-Com:  0.303D-01 0.788D-02-0.407D-01-0.396D-01 0.857D-01 0.177D+00
 Coeff-Com: -0.788D-01-0.242D+00-0.713D-01 0.384D+00 0.790D+00
 Coeff:     -0.211D-04 0.517D-03-0.117D-02-0.517D-02-0.533D-02 0.844D-02
 Coeff:      0.303D-01 0.788D-02-0.407D-01-0.396D-01 0.857D-01 0.177D+00
 Coeff:     -0.788D-01-0.242D+00-0.713D-01 0.384D+00 0.790D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.24D-08 MaxDP=4.37D-06 DE=-1.62D-10 OVMax= 3.42D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.17D-09    CP:  9.98D-01  1.03D+00  1.09D+00  1.14D+00  1.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.51D+00  2.41D+00  3.00D+00  3.00D+00  2.20D+00
                    CP:  1.48D+00  1.31D+00
 E= -2905.09658161598     Delta-E=        0.000000000107 Rises=F Damp=F
 DIIS: error= 2.79D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2905.09658161608     IErMin=18 ErrMin= 2.79D-08
 ErrMax= 2.79D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-13 BMatP= 5.62D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.743D-06-0.436D-04 0.218D-03 0.877D-03 0.378D-03-0.451D-02
 Coeff-Com: -0.659D-02 0.527D-02 0.925D-02 0.186D-02-0.367D-01-0.334D-01
 Coeff-Com:  0.834D-01 0.330D-01-0.509D-01-0.192D+00-0.341D-01 0.122D+01
 Coeff:     -0.743D-06-0.436D-04 0.218D-03 0.877D-03 0.378D-03-0.451D-02
 Coeff:     -0.659D-02 0.527D-02 0.925D-02 0.186D-02-0.367D-01-0.334D-01
 Coeff:      0.834D-01 0.330D-01-0.509D-01-0.192D+00-0.341D-01 0.122D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.02D-08 MaxDP=2.34D-06 DE= 1.07D-10 OVMax= 9.13D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.71D-09    CP:  9.98D-01  1.03D+00  1.08D+00  1.14D+00  1.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.51D+00  2.43D+00  3.00D+00  3.00D+00  2.21D+00
                    CP:  1.51D+00  1.44D+00  1.33D+00
 E= -2905.09658161599     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 2.52D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2905.09658161608     IErMin=19 ErrMin= 2.52D-08
 ErrMax= 2.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-13 BMatP= 8.23D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.317D-05-0.919D-04 0.235D-03 0.102D-02 0.919D-03-0.221D-02
 Coeff-Com: -0.639D-02 0.219D-04 0.829D-02 0.671D-02-0.212D-01-0.354D-01
 Coeff-Com:  0.300D-01 0.457D-01 0.275D-03-0.102D+00-0.135D+00 0.255D+00
 Coeff-Com:  0.954D+00
 Coeff:      0.317D-05-0.919D-04 0.235D-03 0.102D-02 0.919D-03-0.221D-02
 Coeff:     -0.639D-02 0.219D-04 0.829D-02 0.671D-02-0.212D-01-0.354D-01
 Coeff:      0.300D-01 0.457D-01 0.275D-03-0.102D+00-0.135D+00 0.255D+00
 Coeff:      0.954D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.43D-09 MaxDP=1.23D-06 DE=-1.91D-11 OVMax= 4.91D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.07D-09    CP:  9.98D-01  1.03D+00  1.09D+00  1.14D+00  1.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.51D+00  2.43D+00  3.00D+00  3.00D+00  2.22D+00
                    CP:  1.52D+00  1.48D+00  1.48D+00  1.30D+00
 E= -2905.09658161599     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 2.28D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.09658161608     IErMin=20 ErrMin= 2.28D-08
 ErrMax= 2.28D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-13 BMatP= 3.26D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.775D-06-0.410D-06-0.318D-04-0.124D-03 0.185D-04 0.115D-02
 Coeff-Com:  0.120D-02-0.171D-02-0.184D-02 0.408D-03 0.888D-02 0.579D-02
 Coeff-Com: -0.233D-01-0.375D-02 0.169D-01 0.497D-01-0.113D-01-0.383D+00
 Coeff-Com:  0.174D+00 0.117D+01
 Coeff:      0.775D-06-0.410D-06-0.318D-04-0.124D-03 0.185D-04 0.115D-02
 Coeff:      0.120D-02-0.171D-02-0.184D-02 0.408D-03 0.888D-02 0.579D-02
 Coeff:     -0.233D-01-0.375D-02 0.169D-01 0.497D-01-0.113D-01-0.383D+00
 Coeff:      0.174D+00 0.117D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.84D-09 MaxDP=7.42D-07 DE= 5.46D-12 OVMax= 5.94D-07

 Error on total polarization charges =  0.01680
 SCF Done:  E(UBHandHLYP) =  -2905.09658162     A.U. after   20 cycles
            NFock= 20  Conv=0.28D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900673509876D+03 PE=-1.122835721013D+04 EE= 3.245362609881D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Aug  3 13:22:38 2021, MaxMem=  4294967296 cpu:      9377.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.89733601D+02


 **** Warning!!: The largest beta MO coefficient is  0.89755960D+02

 Leave Link  801 at Tue Aug  3 13:22:38 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Aug  3 13:22:40 2021, MaxMem=  4294967296 cpu:        28.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  3 13:22:40 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     269
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  3 13:37:30 2021, MaxMem=  4294967296 cpu:     14155.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.59D+02 1.39D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.16D+01 4.35D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.16D-01 1.03D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.59D-03 3.93D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.39D-05 6.02D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.95D-07 4.72D-05.
    109 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.77D-09 2.67D-06.
     38 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.97D-11 4.00D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.36D-13 2.18D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 6.70D-15 4.88D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 5.20D-16 1.28D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   875 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.35 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  3 15:02:16 2021, MaxMem=  4294967296 cpu:     81236.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     269
 Leave Link  701 at Tue Aug  3 15:02:36 2021, MaxMem=  4294967296 cpu:       307.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  3 15:02:36 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  3 15:12:45 2021, MaxMem=  4294967296 cpu:      9748.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.90874171D+00-4.76828888D+00-2.53261387D+00
 Polarizability= 2.42743902D+02 4.72628491D+00 2.07348573D+02
                -1.17714999D-01 8.46279164D-01 1.98961712D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000005639   -0.000001184   -0.000011410
      2        6           0.000001145    0.000000095    0.000000463
      3        6           0.000002327    0.000000675   -0.000001671
      4        1          -0.000000034   -0.000004042   -0.000001206
      5        1           0.000000488    0.000001879   -0.000000067
      6        1          -0.000000389    0.000002420   -0.000000038
      7        6          -0.000007328    0.000006096    0.000004303
      8        1          -0.000010740    0.000006354   -0.000005535
      9        1           0.000001893   -0.000000116   -0.000000332
     10        1           0.000001112    0.000001862    0.000000157
     11        6           0.000006006    0.000003563    0.000007866
     12        8          -0.000017765    0.000003771    0.000018741
     13        7          -0.000015049   -0.000002883   -0.000017015
     14        1          -0.000002949    0.000000527   -0.000001768
     15        1          -0.000010000    0.000005817    0.000007707
     16       29           0.000030895   -0.000005388    0.000000668
     17        1           0.000000690   -0.000001315    0.000000530
     18        1          -0.000000240    0.000001721   -0.000001461
     19        1          -0.000000498   -0.000001181    0.000000245
     20        6          -0.000001117   -0.000002083    0.000000887
     21        6           0.000000364   -0.000002584    0.000001721
     22        1           0.000000634   -0.000001876   -0.000000035
     23        6           0.000000971   -0.000001924   -0.000000057
     24        1           0.000001149   -0.000001901    0.000000259
     25        8           0.000001537   -0.000000319   -0.000002517
     26        6           0.000002971    0.000004137    0.000004896
     27        1          -0.000000806   -0.000001636    0.000000054
     28        7           0.000002248   -0.000005344    0.000015919
     29        6           0.000007043    0.000011679   -0.000006887
     30        8          -0.000020345   -0.000012962   -0.000023454
     31        1           0.000001830   -0.000002839   -0.000000064
     32        1           0.000000522   -0.000002527   -0.000000029
     33       17           0.000000956   -0.000000331   -0.000000264
     34        1          -0.000000303   -0.000000218    0.000001738
     35        1           0.000001630    0.000002243   -0.000005361
     36        8           0.000005197    0.000000728    0.000002958
     37        1          -0.000004453    0.000010019    0.000002755
     38        1           0.000003054   -0.000006384   -0.000000429
     39        1           0.000014307   -0.000001639    0.000002840
     40        1          -0.000002594   -0.000002911    0.000004895
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000030895 RMS     0.000006641
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  3 15:12:45 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000035311 RMS     0.000007427
 Search for a local minimum.
 Step number  10 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .74274D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.22D-06 DEPred=-4.42D-06 R= 1.18D+00
 TightC=F SS=  1.41D+00  RLast= 6.77D-02 DXNew= 8.5466D-01 2.0298D-01
 Trust test= 1.18D+00 RLast= 6.77D-02 DXMaxT set to 5.08D-01
 ITU=  1  1  1  0  0  0  0 -1  1  0
     Eigenvalues ---    0.00084   0.00195   0.00205   0.00268   0.00285
     Eigenvalues ---    0.00308   0.00346   0.00369   0.00401   0.00508
     Eigenvalues ---    0.00647   0.00749   0.01067   0.01180   0.01271
     Eigenvalues ---    0.01461   0.01679   0.01817   0.01965   0.02812
     Eigenvalues ---    0.03161   0.03333   0.03547   0.03595   0.03863
     Eigenvalues ---    0.03983   0.04128   0.04536   0.04547   0.04571
     Eigenvalues ---    0.04600   0.04722   0.04729   0.04778   0.04793
     Eigenvalues ---    0.04822   0.04859   0.04932   0.04944   0.05007
     Eigenvalues ---    0.05023   0.05055   0.05122   0.05416   0.05548
     Eigenvalues ---    0.05799   0.05855   0.06060   0.06488   0.07711
     Eigenvalues ---    0.08142   0.09110   0.09855   0.12645   0.12711
     Eigenvalues ---    0.12897   0.13017   0.13186   0.13749   0.14230
     Eigenvalues ---    0.14313   0.14723   0.15198   0.15607   0.15677
     Eigenvalues ---    0.15856   0.16046   0.16709   0.17146   0.17578
     Eigenvalues ---    0.18906   0.19489   0.19776   0.20853   0.21376
     Eigenvalues ---    0.22390   0.24471   0.24991   0.27413   0.28566
     Eigenvalues ---    0.30226   0.30541   0.31618   0.32024   0.32084
     Eigenvalues ---    0.32476   0.33992   0.34254   0.35013   0.35021
     Eigenvalues ---    0.35050   0.35106   0.35140   0.35194   0.35307
     Eigenvalues ---    0.35324   0.35526   0.35555   0.36052   0.36101
     Eigenvalues ---    0.36224   0.36257   0.36942   0.37054   0.46852
     Eigenvalues ---    0.46917   0.47539   0.47890   0.49699   0.50295
     Eigenvalues ---    0.54901   0.55567   0.80863   0.82414
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7
 RFO step:  Lambda=-3.58597468D-08.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  4.42D-05 SmlDif=  1.00D-05
 RMS Error=  0.2903194727D-04 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.89668    0.08894    0.00322    0.01117
 Iteration  1 RMS(Cart)=  0.00089318 RMS(Int)=  0.00000119
 Iteration  2 RMS(Cart)=  0.00000030 RMS(Int)=  0.00000118
 ITry= 1 IFail=0 DXMaxC= 4.02D-03 DCOld= 1.00D+10 DXMaxT= 5.08D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92691  -0.00001   0.00001   0.00000   0.00001   2.92693
    R2        2.86040   0.00002   0.00004   0.00005   0.00008   2.86048
    R3        2.78409  -0.00001   0.00001   0.00000   0.00000   2.78409
    R4        2.05091   0.00000   0.00000   0.00000   0.00000   2.05091
    R5        2.88154   0.00000  -0.00002   0.00001  -0.00001   2.88153
    R6        2.88138   0.00000   0.00000   0.00001   0.00000   2.88138
    R7        2.05530   0.00000   0.00000   0.00000   0.00000   2.05530
    R8        2.05302   0.00000   0.00000   0.00000  -0.00001   2.05302
    R9        2.04900   0.00000   0.00000   0.00000   0.00000   2.04900
   R10        2.05317   0.00000   0.00000   0.00000  -0.00001   2.05317
   R11        2.05041   0.00001   0.00000  -0.00001   0.00000   2.05041
   R12        2.05383   0.00000   0.00000   0.00000  -0.00001   2.05383
   R13        2.04948   0.00000   0.00000   0.00000   0.00000   2.04948
   R14        2.29362   0.00001   0.00003   0.00000   0.00003   2.29365
   R15        2.45761   0.00001   0.00000   0.00000   0.00000   2.45761
   R16        3.82171   0.00000  -0.00005   0.00018   0.00014   3.82184
   R17        1.90824   0.00000   0.00001   0.00000   0.00000   1.90824
   R18        1.90555  -0.00001  -0.00001  -0.00001  -0.00002   1.90553
   R19        3.90488  -0.00002  -0.00007  -0.00031  -0.00038   3.90450
   R20        3.87153  -0.00002   0.00006  -0.00002   0.00005   3.87158
   R21        3.82874  -0.00001   0.00006  -0.00015  -0.00009   3.82865
   R22        4.59803   0.00000  -0.00012   0.00003  -0.00009   4.59793
   R23        2.05533   0.00000   0.00000   0.00000   0.00000   2.05533
   R24        2.05327   0.00000   0.00001  -0.00001   0.00001   2.05328
   R25        2.05347   0.00000  -0.00001   0.00001   0.00000   2.05348
   R26        2.88293   0.00000   0.00000   0.00001   0.00001   2.88294
   R27        2.04951   0.00000   0.00000   0.00000   0.00000   2.04951
   R28        2.88067   0.00000   0.00000   0.00000   0.00000   2.88066
   R29        2.91722   0.00000  -0.00002   0.00002   0.00000   2.91722
   R30        2.04721   0.00000   0.00000   0.00000   0.00000   2.04721
   R31        2.05224   0.00000   0.00000   0.00000   0.00000   2.05224
   R32        2.05074   0.00000   0.00000   0.00000   0.00000   2.05074
   R33        2.45057   0.00000   0.00000   0.00000   0.00000   2.45057
   R34        1.81701   0.00000   0.00000   0.00000   0.00000   1.81701
   R35        2.78967  -0.00001  -0.00004   0.00001  -0.00003   2.78964
   R36        2.85381  -0.00001  -0.00004  -0.00002  -0.00006   2.85375
   R37        2.05309   0.00001   0.00002  -0.00001   0.00001   2.05310
   R38        1.90405   0.00000   0.00000   0.00001   0.00001   1.90405
   R39        1.90884   0.00000   0.00000  -0.00001  -0.00001   1.90883
   R40        2.29830  -0.00001  -0.00002  -0.00001  -0.00002   2.29828
   R41        1.80902  -0.00001   0.00000   0.00000   0.00000   1.80902
    A1        1.96061   0.00001  -0.00006  -0.00001  -0.00007   1.96054
    A2        1.94441  -0.00004  -0.00004   0.00001  -0.00003   1.94439
    A3        1.88414   0.00002   0.00001  -0.00001   0.00000   1.88414
    A4        1.86564   0.00001   0.00000  -0.00002  -0.00002   1.86562
    A5        1.89115   0.00000   0.00004   0.00005   0.00009   1.89124
    A6        1.91728   0.00001   0.00005  -0.00002   0.00003   1.91730
    A7        1.96319   0.00002  -0.00003   0.00000  -0.00003   1.96316
    A8        1.98021  -0.00003   0.00000   0.00003   0.00003   1.98024
    A9        1.80898   0.00000   0.00002  -0.00002   0.00000   1.80898
   A10        1.93944   0.00001  -0.00001   0.00003   0.00002   1.93945
   A11        1.86876  -0.00001   0.00003  -0.00001   0.00002   1.86878
   A12        1.89392   0.00000   0.00000  -0.00003  -0.00004   1.89388
   A13        1.95398   0.00000  -0.00002   0.00000  -0.00002   1.95396
   A14        1.90558   0.00000   0.00001  -0.00002   0.00000   1.90558
   A15        1.95944   0.00000  -0.00003   0.00003   0.00000   1.95944
   A16        1.87415   0.00000  -0.00001   0.00000   0.00000   1.87415
   A17        1.90413   0.00000   0.00001  -0.00003  -0.00002   1.90411
   A18        1.86238   0.00000   0.00004   0.00001   0.00004   1.86243
   A19        1.96834  -0.00001   0.00001  -0.00002  -0.00002   1.96833
   A20        1.94973   0.00000   0.00000   0.00005   0.00005   1.94978
   A21        1.90691   0.00000  -0.00002  -0.00002  -0.00004   1.90687
   A22        1.88965   0.00000   0.00004   0.00002   0.00006   1.88971
   A23        1.87016   0.00000  -0.00003  -0.00002  -0.00005   1.87011
   A24        1.87512   0.00000  -0.00001   0.00000  -0.00001   1.87511
   A25        2.11987  -0.00001  -0.00001   0.00000  -0.00001   2.11986
   A26        2.09166   0.00001   0.00000  -0.00002  -0.00001   2.09165
   A27        2.07148   0.00000   0.00000   0.00002   0.00002   2.07150
   A28        2.02923  -0.00001  -0.00009  -0.00014  -0.00022   2.02900
   A29        1.91805   0.00001   0.00004   0.00002   0.00007   1.91811
   A30        1.91961   0.00001  -0.00005   0.00011   0.00006   1.91967
   A31        1.95595  -0.00001  -0.00010  -0.00001  -0.00011   1.95584
   A32        1.85053   0.00000  -0.00003   0.00005   0.00002   1.85055
   A33        1.79818   0.00001   0.00003   0.00011   0.00014   1.79832
   A34        2.01324  -0.00001   0.00011  -0.00026  -0.00015   2.01308
   A35        1.39779   0.00001   0.00008   0.00006   0.00013   1.39792
   A36        2.83428  -0.00001  -0.00001  -0.00013  -0.00014   2.83414
   A37        1.58989  -0.00001   0.00009   0.00024   0.00032   1.59021
   A38        1.73430   0.00000   0.00008  -0.00009  -0.00001   1.73429
   A39        1.78803  -0.00001  -0.00010  -0.00040  -0.00050   1.78753
   A40        2.77190   0.00000  -0.00015   0.00023   0.00008   2.77198
   A41        1.70906  -0.00001   0.00009  -0.00004   0.00006   1.70912
   A42        1.40376   0.00000  -0.00012   0.00005  -0.00006   1.40370
   A43        1.70230   0.00001  -0.00007   0.00032   0.00025   1.70255
   A44        1.78935   0.00000   0.00012  -0.00013  -0.00001   1.78934
   A45        1.88474   0.00000   0.00001  -0.00002  -0.00001   1.88473
   A46        1.96761   0.00000   0.00000   0.00001   0.00001   1.96763
   A47        1.87284   0.00000  -0.00003   0.00003   0.00000   1.87283
   A48        1.94254   0.00000   0.00002  -0.00001   0.00000   1.94255
   A49        1.87745   0.00000   0.00001  -0.00001  -0.00001   1.87744
   A50        1.91516   0.00000   0.00000   0.00000   0.00000   1.91516
   A51        1.88885   0.00000  -0.00003   0.00004   0.00001   1.88885
   A52        1.86868   0.00000   0.00000   0.00000   0.00001   1.86869
   A53        1.81019   0.00000  -0.00001   0.00000   0.00000   1.81019
   A54        1.95015   0.00000   0.00001  -0.00001   0.00000   1.95015
   A55        1.96475   0.00000   0.00003  -0.00004  -0.00001   1.96474
   A56        1.97126   0.00000  -0.00002   0.00002   0.00000   1.97126
   A57        1.95376   0.00000   0.00000   0.00000   0.00000   1.95376
   A58        1.94177   0.00000  -0.00001   0.00001   0.00000   1.94177
   A59        1.90644   0.00000   0.00001  -0.00002   0.00000   1.90644
   A60        1.89171   0.00000   0.00000   0.00000   0.00000   1.89171
   A61        1.88516   0.00000   0.00000   0.00000   0.00000   1.88516
   A62        1.88283   0.00000   0.00000   0.00000   0.00000   1.88284
   A63        1.93090   0.00000   0.00000   0.00000   0.00000   1.93091
   A64        1.96400   0.00000   0.00004  -0.00004   0.00000   1.96400
   A65        2.01174   0.00000   0.00009  -0.00014  -0.00005   2.01168
   A66        1.89399   0.00000   0.00000   0.00001   0.00001   1.89400
   A67        1.87200   0.00000  -0.00007   0.00003  -0.00004   1.87196
   A68        1.88061   0.00000  -0.00004   0.00009   0.00005   1.88066
   A69        1.83322   0.00000  -0.00003   0.00007   0.00004   1.83326
   A70        1.97169   0.00000   0.00001   0.00007   0.00008   1.97177
   A71        1.99450  -0.00001   0.00008  -0.00037  -0.00030   1.99420
   A72        1.80555   0.00000  -0.00006   0.00019   0.00013   1.80568
   A73        1.90870   0.00001  -0.00003   0.00008   0.00005   1.90875
   A74        1.92399   0.00000   0.00000   0.00000   0.00000   1.92400
   A75        1.85257   0.00000   0.00000   0.00004   0.00005   1.85261
   A76        2.01387   0.00000   0.00003  -0.00003   0.00000   2.01388
   A77        2.13209   0.00000   0.00001  -0.00001   0.00000   2.13210
   A78        2.13672   0.00000  -0.00004   0.00004   0.00000   2.13671
   A79        2.01839  -0.00001   0.00004   0.00004   0.00008   2.01848
   A80        1.97867   0.00000   0.00002  -0.00003  -0.00001   1.97866
    D1       -1.22184   0.00000   0.00040  -0.00010   0.00030  -1.22154
    D2        0.99836   0.00000   0.00036  -0.00003   0.00032   0.99868
    D3        3.04890  -0.00001   0.00036  -0.00007   0.00029   3.04919
    D4        2.96869   0.00000   0.00046  -0.00007   0.00039   2.96907
    D5       -1.09431   0.00001   0.00042   0.00000   0.00042  -1.09389
    D6        0.95623   0.00000   0.00043  -0.00004   0.00038   0.95661
    D7        0.86218   0.00000   0.00042  -0.00005   0.00037   0.86255
    D8        3.08238   0.00001   0.00038   0.00002   0.00040   3.08277
    D9       -1.15027   0.00000   0.00039  -0.00002   0.00036  -1.14991
   D10       -1.81678   0.00003   0.00041   0.00028   0.00069  -1.81609
   D11        1.30453   0.00003   0.00036   0.00023   0.00059   1.30513
   D12        0.32107   0.00000   0.00032   0.00028   0.00060   0.32167
   D13       -2.84080   0.00000   0.00028   0.00023   0.00050  -2.84029
   D14        2.38648   0.00001   0.00040   0.00027   0.00067   2.38715
   D15       -0.77539   0.00001   0.00035   0.00022   0.00057  -0.77482
   D16       -2.46871  -0.00001  -0.00042  -0.00023  -0.00065  -2.46936
   D17       -0.43779   0.00000  -0.00045  -0.00010  -0.00055  -0.43834
   D18        1.82624  -0.00001  -0.00042  -0.00037  -0.00079   1.82545
   D19        1.66652   0.00000  -0.00032  -0.00021  -0.00053   1.66599
   D20       -2.58574   0.00001  -0.00035  -0.00008  -0.00044  -2.58618
   D21       -0.32171  -0.00001  -0.00032  -0.00036  -0.00068  -0.32239
   D22       -0.38176   0.00000  -0.00040  -0.00025  -0.00064  -0.38241
   D23        1.64916   0.00000  -0.00043  -0.00012  -0.00055   1.64861
   D24       -2.36999  -0.00001  -0.00040  -0.00039  -0.00079  -2.37078
   D25       -0.86703  -0.00001  -0.00004  -0.00017  -0.00021  -0.86725
   D26       -2.93991  -0.00001  -0.00003  -0.00016  -0.00019  -2.94010
   D27        1.28166  -0.00001  -0.00007  -0.00018  -0.00025   1.28141
   D28       -3.10876   0.00001  -0.00001  -0.00023  -0.00024  -3.10900
   D29        1.10155   0.00001   0.00000  -0.00023  -0.00023   1.10133
   D30       -0.96006   0.00001  -0.00003  -0.00025  -0.00028  -0.96034
   D31        1.10898   0.00000  -0.00001  -0.00020  -0.00022   1.10876
   D32       -0.96390   0.00000   0.00000  -0.00020  -0.00020  -0.96410
   D33       -3.02551   0.00000  -0.00004  -0.00022  -0.00025  -3.02577
   D34        0.98296  -0.00001   0.00038   0.00012   0.00050   0.98346
   D35       -1.15016  -0.00001   0.00032   0.00008   0.00040  -1.14976
   D36        3.06071  -0.00001   0.00034   0.00006   0.00040   3.06111
   D37       -3.06768   0.00000   0.00033   0.00017   0.00050  -3.06717
   D38        1.08239   0.00000   0.00027   0.00013   0.00040   1.08279
   D39       -0.98992   0.00000   0.00029   0.00012   0.00040  -0.98952
   D40       -1.01747   0.00000   0.00036   0.00016   0.00051  -1.01696
   D41        3.13260   0.00000   0.00029   0.00011   0.00041   3.13300
   D42        1.06028   0.00000   0.00031   0.00010   0.00041   1.06069
   D43       -0.15019   0.00001  -0.00013  -0.00005  -0.00018  -0.15038
   D44        3.01145   0.00001  -0.00008   0.00000  -0.00009   3.01136
   D45        0.07970   0.00001   0.00010   0.00017   0.00028   0.07997
   D46       -3.08162   0.00000   0.00006   0.00012   0.00018  -3.08143
   D47       -0.04304  -0.00001  -0.00006  -0.00013  -0.00019  -0.04322
   D48        1.70131   0.00000  -0.00016  -0.00133  -0.00149   1.69982
   D49        2.76051   0.00000  -0.00029  -0.00002  -0.00031   2.76020
   D50       -1.72705   0.00000  -0.00015  -0.00011  -0.00027  -1.72731
   D51        0.21750   0.00001   0.00022   0.00028   0.00050   0.21800
   D52       -2.61402   0.00002   0.00023   0.00045   0.00068  -2.61334
   D53       -0.94469   0.00000  -0.00042  -0.00034  -0.00076  -0.94545
   D54        1.93130   0.00001   0.00030   0.00020   0.00050   1.93180
   D55       -1.84341   0.00000   0.00021   0.00019   0.00040  -1.84301
   D56        1.60826   0.00001   0.00021   0.00036   0.00058   1.60883
   D57       -3.00560  -0.00001  -0.00044  -0.00043  -0.00086  -3.00646
   D58       -0.12961   0.00000   0.00028   0.00012   0.00040  -0.12921
   D59        2.43199   0.00000   0.00017   0.00019   0.00036   2.43235
   D60       -0.39953   0.00001   0.00018   0.00037   0.00054  -0.39899
   D61        1.26980  -0.00001  -0.00048  -0.00042  -0.00090   1.26890
   D62       -2.13739   0.00000   0.00024   0.00012   0.00036  -2.13703
   D63        0.90565   0.00000  -0.00082   0.00229   0.00147   0.90713
   D64       -1.29144   0.00000  -0.00084   0.00243   0.00159  -1.28985
   D65        2.98585   0.00000  -0.00085   0.00244   0.00160   2.98744
   D66        2.58940   0.00001  -0.00089   0.00112   0.00024   2.58963
   D67        0.39230   0.00000  -0.00091   0.00127   0.00036   0.39265
   D68       -1.61360   0.00000  -0.00092   0.00128   0.00036  -1.61323
   D69       -0.17894   0.00000  -0.00071   0.00092   0.00022  -0.17872
   D70       -2.37603   0.00000  -0.00073   0.00106   0.00033  -2.37570
   D71        1.90126   0.00000  -0.00074   0.00108   0.00034   1.90159
   D72       -1.95058   0.00000  -0.00082   0.00109   0.00027  -1.95031
   D73        2.13551   0.00000  -0.00085   0.00124   0.00039   2.13590
   D74        0.12962   0.00000  -0.00085   0.00125   0.00039   0.13001
   D75       -2.74145   0.00000   0.00047  -0.00021   0.00026  -2.74119
   D76       -1.61209   0.00002   0.00109   0.00039   0.00148  -1.61061
   D77        0.12935   0.00000   0.00048  -0.00053  -0.00005   0.12930
   D78        1.79908   0.00001   0.00036  -0.00017   0.00019   1.79927
   D79       -1.08535   0.00000   0.00006   0.00007   0.00013  -1.08522
   D80       -3.13854   0.00000   0.00006   0.00005   0.00011  -3.13842
   D81        0.90483   0.00000   0.00005   0.00007   0.00013   0.90496
   D82        3.07697   0.00000   0.00003   0.00009   0.00013   3.07709
   D83        1.02378   0.00000   0.00004   0.00007   0.00011   1.02389
   D84       -1.21604   0.00000   0.00003   0.00010   0.00012  -1.21592
   D85        1.00091   0.00000   0.00002   0.00012   0.00013   1.00104
   D86       -1.05228   0.00000   0.00002   0.00010   0.00012  -1.05216
   D87        2.99109   0.00000   0.00001   0.00012   0.00013   2.99122
   D88       -3.09214   0.00000   0.00007  -0.00004   0.00003  -3.09210
   D89        1.07153   0.00000   0.00009  -0.00005   0.00004   1.07157
   D90       -1.00513   0.00000   0.00009  -0.00005   0.00004  -1.00509
   D91       -1.02688   0.00000   0.00005   0.00000   0.00005  -1.02683
   D92        3.13679   0.00000   0.00006  -0.00001   0.00005   3.13684
   D93        1.06013   0.00000   0.00006  -0.00001   0.00005   1.06018
   D94        1.20947   0.00000   0.00009  -0.00005   0.00003   1.20950
   D95       -0.91004   0.00000   0.00010  -0.00006   0.00004  -0.91001
   D96       -2.98670   0.00000   0.00010  -0.00007   0.00003  -2.98667
   D97        0.76434   0.00000  -0.00002   0.00013   0.00011   0.76445
   D98        2.91859   0.00000   0.00000   0.00002   0.00002   2.91861
   D99       -1.31514   0.00000   0.00001   0.00004   0.00005  -1.31509
   D100      -1.27329   0.00000   0.00000   0.00010   0.00011  -1.27318
   D101       0.88097   0.00000   0.00002  -0.00001   0.00001   0.88098
   D102       2.93042   0.00000   0.00003   0.00001   0.00004   2.93047
   D103       2.78118   0.00000  -0.00002   0.00014   0.00012   2.78130
   D104      -1.34775   0.00000  -0.00001   0.00003   0.00002  -1.34773
   D105       0.70171   0.00000   0.00000   0.00005   0.00005   0.70176
   D106       3.10659  -0.00001  -0.00011   0.00002  -0.00008   3.10650
   D107      -0.00182   0.00000  -0.00005  -0.00002  -0.00008  -0.00190
   D108       2.42327   0.00000   0.00088  -0.00129  -0.00041   2.42286
   D109      -1.61751  -0.00001   0.00096  -0.00167  -0.00071  -1.61822
   D110       0.41295   0.00000   0.00095  -0.00157  -0.00062   0.41233
   D111       0.19301   0.00000   0.00079  -0.00110  -0.00031   0.19270
   D112       2.43541  -0.00001   0.00087  -0.00148  -0.00061   2.43480
   D113      -1.81731   0.00000   0.00086  -0.00138  -0.00052  -1.81783
   D114      -1.77265   0.00000   0.00088  -0.00124  -0.00036  -1.77301
   D115       0.46975   0.00000   0.00096  -0.00162  -0.00066   0.46909
   D116       2.50021   0.00000   0.00095  -0.00152  -0.00057   2.49964
   D117       0.87465   0.00000  -0.00046   0.00084   0.00038   0.87503
   D118      -2.30023   0.00000  -0.00051   0.00089   0.00038  -2.29985
   D119       3.07682   0.00000  -0.00039   0.00071   0.00031   3.07713
   D120      -0.09806   0.00000  -0.00044   0.00075   0.00031  -0.09775
   D121      -1.20870   0.00000  -0.00048   0.00085   0.00037  -1.20833
   D122       1.89961   0.00000  -0.00054   0.00090   0.00036   1.89997
   D123       3.05483   0.00000  -0.00019   0.00005  -0.00014   3.05469
   D124      -0.05124   0.00001  -0.00014   0.00000  -0.00014  -0.05138
         Item               Value     Threshold  Converged?
 Maximum Force            0.000035     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.004020     0.001800     NO 
 RMS     Displacement     0.000893     0.001200     YES
 Predicted change in Energy=-1.013769D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Aug  3 15:12:45 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.023509    0.274165   -0.669482
      2          6           0        3.525018   -1.182282   -0.831422
      3          6           0        4.951499   -1.367411   -0.325433
      4          1           0        5.625421   -0.615411   -0.726197
      5          1           0        5.319969   -2.335825   -0.644929
      6          1           0        5.008522   -1.353883    0.759473
      7          6           0        2.587039   -2.218528   -0.222090
      8          1           0        1.579322   -2.158315   -0.619791
      9          1           0        2.532728   -2.125119    0.859364
     10          1           0        2.959589   -3.212578   -0.444113
     11          6           0        2.795821    0.646232    0.780006
     12          8           0        1.678288    0.712560    1.248939
     13          7           0        1.745130    0.483795   -1.371159
     14          1           0        1.735090    1.397171   -1.801664
     15          1           0        1.652489   -0.180097   -2.124458
     16         29           0        0.147024    0.566995   -0.064178
     17          1           0       -3.787469   -0.631196   -1.932538
     18          1           0       -3.596471    1.576867   -0.742004
     19          1           0       -4.426733    0.874377    0.639219
     20          6           0       -4.294473    0.802071   -0.436928
     21          6           0       -3.840183   -0.595450   -0.846769
     22          1           0       -4.988218   -1.663341    0.660936
     23          6           0       -4.837251   -1.663356   -0.411831
     24          1           0       -4.508712   -2.654139   -0.711515
     25          8           0       -2.939505   -1.135023    1.900498
     26          6           0       -2.395069   -0.903601   -0.399798
     27          1           0       -5.249018    1.027260   -0.899954
     28          7           0       -1.388796   -0.176255   -1.198290
     29          6           0       -2.097651   -0.627401    1.054774
     30          8           0       -1.117283   -0.003024    1.412783
     31          1           0       -2.669028   -0.944880    2.803386
     32          1           0       -5.794805   -1.472444   -0.885447
     33         17           0       -0.376975    2.928676   -0.324889
     34          1           0        3.547044   -1.327772   -1.909041
     35          1           0        3.780731    0.936024   -1.077429
     36          8           0        3.813188    0.880466    1.555521
     37          1           0        4.653159    0.859028    1.096831
     38          1           0       -2.213722   -1.967162   -0.527590
     39          1           0       -1.092492   -0.754004   -1.968762
     40          1           0       -1.799379    0.650375   -1.608686
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548862   0.000000
     3  C    2.555443   1.524843   0.000000
     4  H    2.750365   2.178097   1.086410   0.000000
     5  H    3.476547   2.141796   1.084284   1.749208   0.000000
     6  H    2.938152   2.182013   1.086489   1.770063   1.741710
     7  C    2.569861   1.524760   2.515104   3.472157   2.767933
     8  H    2.829330   2.187044   3.476170   4.331605   3.744941
     9  H    2.887006   2.175393   2.797913   3.789192   3.174273
    10  H    3.494604   2.142853   2.717798   3.732493   2.525948
    11  C    1.513701   2.543991   3.150191   3.444855   4.158656
    12  O    2.383726   3.365819   4.185552   4.609179   5.112849
    13  N    1.473278   2.497024   3.847247   4.084225   4.610547
    14  H    2.050122   3.286151   4.490819   4.510188   5.303268
    15  H    2.050123   2.486500   3.940770   4.234244   4.504062
    16  Cu   2.954033   3.880654   5.185862   5.643508   5.960117
    17  H    6.986015   7.415431   8.915961   9.489889   9.354631
    18  H    6.747328   7.637834   9.050420   9.478905   9.737632
    19  H    7.588087   8.344039   9.690584  10.253275  10.341791
    20  C    7.340683   8.076987   9.497741  10.024831  10.115688
    21  C    6.920833   7.388558   8.840893   9.466393   9.326201
    22  H    8.349354   8.656427   9.992921  10.755074  10.412311
    23  C    8.100119   8.386598   9.793603  10.519721  10.182125
    24  H    8.081528   8.168327   9.555120  10.337180   9.834060
    25  O    6.644407   7.018239   8.202239   8.973711   8.725826
    26  C    5.551653   5.942339   7.361570   8.032300   7.850679
    27  H    8.309932   9.048231  10.493573  10.999181  11.094091
    28  N    4.466649   5.029140   6.509998   7.043790   7.069475
    29  C    5.478336   5.956512   7.221019   7.925771   7.799282
    30  O    4.643148   5.289430   6.458565   7.100304   7.149430
    31  H    6.778781   7.185707   8.248665   9.020221   8.811905
    32  H    8.992216   9.324495  10.761398  11.453446  11.150851
    33  Cl   4.327639   5.690527   6.844633   6.982146   7.763540
    34  H    2.092079   1.087619   2.117045   2.495242   2.399461
    35  H    1.085293   2.147820   2.691098   2.435816   3.641607
    36  O    2.437588   3.167881   3.144312   3.275374   4.178145
    37  H    2.473396   3.026187   2.658736   2.538247   3.699385
    38  H    5.698445   5.800129   7.193119   7.957314   7.543619
    39  H    4.436972   4.774763   6.293379   6.833267   6.736048
    40  H    4.927868   5.684362   7.161882   7.583446   7.780188
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.752210   0.000000
     8  H    3.782711   1.085029   0.000000
     9  H    2.595061   1.086839   1.760109   0.000000
    10  H    3.016868   1.084538   1.745701   1.750380   0.000000
    11  C    2.982772   3.042143   3.362259   2.784942   4.051629
    12  O    3.949713   3.403092   3.426933   2.989023   4.462608
    13  N    4.308873   3.054786   2.751870   3.521644   3.999687
    14  H    4.984284   4.036601   3.750009   4.485958   4.959045
    15  H    4.577968   2.940678   2.486507   3.668940   3.705132
    16  Cu   5.291724   3.706447   3.128498   3.713757   4.726526
    17  H    9.227061   6.788196   5.732175   7.069046   7.375753
    18  H    9.213558   7.274004   6.383992   7.337313   8.124620
    19  H    9.695548   7.713684   6.845073   7.581526   8.510850
    20  C    9.624200   7.518336   6.580181   7.540522   8.290891
    21  C    9.025232   6.658363   5.644917   6.772353   7.297150
    22  H   10.002014   7.646730   6.709533   7.537721   8.172448
    23  C    9.920029   7.447436   6.438993   7.493046   7.949330
    24  H    9.717625   7.125938   6.108880   7.233906   7.493924
    25  O    8.032495   6.018476   5.274351   5.657701   6.679278
    26  C    7.507318   5.155775   4.173545   5.230753   5.831441
    27  H   10.660238   8.508727   7.540066   8.578360   9.250149
    28  N    6.793035   4.575053   3.615652   4.838425   5.356911
    29  C    7.149314   5.109638   4.320648   4.870499   5.874137
    30  O    6.306911   4.615547   4.006035   4.258185   5.510915
    31  H    7.955479   6.196929   5.589189   5.677187   6.882589
    32  H   10.928481   8.441090   7.410717   8.533355   8.936569
    33  Cl   6.965611   5.940510   5.458162   5.950602   6.990127
    34  H    3.042626   2.135616   2.494774   3.054286   2.458375
    35  H    3.182037   3.479612   3.824992   3.831354   4.276244
    36  O    2.656094   3.777183   4.353887   3.340323   4.634671
    37  H    2.266511   3.934432   4.636769   3.668481   4.671259
    38  H    7.361621   4.817035   3.798977   4.947462   5.321765
    39  H    6.710104   4.328353   3.306115   4.797965   4.978805
    40  H    7.481494   5.421616   4.503584   5.706293   6.239104
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.213745   0.000000
    13  N    2.399551   2.630915   0.000000
    14  H    2.890342   3.126994   1.009798   0.000000
    15  H    3.228922   3.489600   1.008362   1.612078   0.000000
    16  Cu   2.781195   2.022432   2.066171   2.495997   2.658820
    17  H    7.233907   6.465444   5.671683   5.884730   5.462002
    18  H    6.636564   5.703855   5.488474   5.438815   5.705233
    19  H    7.227528   6.137526   6.502774   6.648255   6.760679
    20  C    7.195657   6.206773   6.119713   6.210658   6.259294
    21  C    6.944401   6.046189   5.712746   5.997168   5.654596
    22  H    8.120318   7.101616   7.353745   7.786783   7.352375
    23  C    8.063402   7.131296   6.989871   7.382014   6.873854
    24  H    8.153115   7.311430   7.027965   7.522407   6.788055
    25  O    6.109201   5.016184   5.938865   6.478414   6.180499
    26  C    5.544299   4.682152   4.473215   4.931226   4.458771
    27  H    8.227203   7.259775   7.031038   7.051785   7.112519
    28  N    4.701186   4.023173   3.207342   3.549421   3.179185
    29  C    5.063962   4.011348   4.678341   5.191149   4.936714
    30  O    4.016755   2.890350   4.022529   4.519873   4.496117
    31  H    6.040718   4.905361   6.241212   6.788810   6.598791
    32  H    9.003409   8.073225   7.804704   8.110084   7.659471
    33  Cl   4.061647   3.407669   3.402271   2.997864   4.125729
    34  H    3.419356   4.198576   2.611127   3.274144   2.225510
    35  H    2.122284   3.143595   2.105816   2.218517   2.621337
    36  O    1.300510   2.163327   3.605506   3.981980   4.397233
    37  H    1.896145   2.982356   3.832546   4.148011   4.523329
    38  H    5.799582   5.048238   4.731945   5.341827   4.548756
    39  H    4.963402   4.492397   3.152994   3.556781   2.808653
    40  H    5.178969   4.501561   3.556362   3.617653   3.587631
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.517374   0.000000
    18  H    3.936121   2.515828   0.000000
    19  H    4.637727   3.047842   1.758012   0.000000
    20  C    4.463306   2.132640   1.086548   1.086653   0.000000
    21  C    4.226292   1.087635   2.188454   2.170851   1.525586
    22  H    5.645432   3.038623   3.795280   2.599182   2.786546
    23  C    5.471593   2.116589   3.485340   2.777286   2.524593
    24  H    5.698301   2.470504   4.328340   3.779104   3.473712
    25  O    4.035280   3.957910   3.843016   2.800064   3.324430
    26  C    2.955932   2.088606   2.777264   2.892823   2.553122
    27  H    5.479748   2.439842   1.748693   1.751736   1.084555
    28  N    2.048749   2.549455   2.855777   3.702611   3.159074
    29  C    2.777986   3.432132   3.214602   2.802257   3.015723
    30  O    2.026033   4.326160   3.644933   3.510085   3.763528
    31  H    4.294047   4.876298   4.448500   3.329090   4.024120
    32  H    6.335545   2.415264   3.761854   3.115091   2.761446
    33  Cl   2.433121   5.185430   3.516607   4.642219   4.458900
    34  H    4.307411   7.367553   7.799276   8.655877   8.257888
    35  H    3.790341   7.775926   7.412577   8.385294   8.101672
    36  O    4.020254   8.498333   7.788879   8.290715   8.349261
    37  H    4.662453   9.090766   8.482511   9.091429   9.078313
    38  H    3.494256   2.497070   3.810263   3.785921   3.465024
    39  H    2.628475   2.698017   3.634255   4.535456   3.875638
    40  H    2.486150   2.387427   2.199787   3.465003   2.760710
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.175212   0.000000
    23  C    1.524382   1.083337   0.000000
    24  H    2.168738   1.759325   1.086001   0.000000
    25  O    2.941060   2.452113   3.037670   3.404811   0.000000
    26  C    1.543728   2.902892   2.557660   2.762071   2.375148
    27  H    2.149612   3.121494   2.765363   3.759821   4.225145
    28  N    2.511690   4.315551   3.836903   4.013818   3.595333
    29  C    2.579399   3.095748   3.275597   3.611185   1.296784
    30  O    3.587579   4.278558   4.463639   4.800296   2.199950
    31  H    3.849329   3.238042   3.943985   4.319784   0.961519
    32  H    2.142700   1.754515   1.085205   1.755189   4.003508
    33  Cl   4.968463   6.581947   6.402216   6.956188   5.294578
    34  H    7.499055   8.920093   8.523535   8.251577   7.524962
    35  H    7.776692   9.309837   9.026040   9.040909   7.636678
    36  O    8.156189   9.205215   9.228846   9.321315   7.055499
    37  H    8.833455   9.975394   9.935107   9.977592   7.891176
    38  H    2.151474   3.033599   2.643596   2.402654   2.667363
    39  H    2.972173   4.787367   4.156221   4.106306   4.304394
    40  H    2.509478   4.546774   4.001810   4.366373   4.099013
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.481868   0.000000
    28  N    1.476214   4.054475   0.000000
    29  C    1.510140   4.060785   2.404642   0.000000
    30  O    2.393580   4.845768   2.630861   1.216199   0.000000
    31  H    3.215143   4.925486   4.271204   1.866791   2.286652
    32  H    3.481040   2.558635   4.603357   4.259988   5.414819
    33  Cl   4.331820   5.261453   3.380415   4.184481   3.487467
    34  H    6.145440   9.161612   5.117975   6.413836   5.877535
    35  H    6.479499   9.031953   5.289213   6.445616   5.574362
    36  O    6.748972   9.390127   5.980031   6.120656   5.011036
    37  H    7.417835  10.102898   6.545579   6.912646   5.843027
    38  H    1.086452   4.279981   2.082712   2.076609   2.970701
    39  H    2.044685   4.646715   1.007581   3.188753   3.464020
    40  H    2.056964   3.541801   1.010109   2.969124   3.165669
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.863773   0.000000
    33  Cl   5.481245   7.002640   0.000000
    34  H    7.809809   9.398873   6.002066   0.000000
    35  H    7.758731   9.875650   4.671562   2.423007   0.000000
    36  O    6.848955  10.188623   5.028774   4.117079   2.633736
    37  H    7.731806  10.886925   5.622008   3.878254   2.344027
    38  H    3.513938   3.632762   5.232968   5.958494   6.683134
    39  H    5.029443   4.878676   4.095902   4.675261   5.234402
    40  H    4.771531   4.581797   2.976914   5.708547   5.612615
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.957291   0.000000
    38  H    6.983694   7.601325   0.000000
    39  H    6.257616   6.709116   2.192233   0.000000
    40  H    6.447174   6.999900   2.862158   1.612956   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.36D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.983607    0.135135   -0.679051
      2          6           0        3.457668   -1.329970   -0.845500
      3          6           0        4.884224   -1.541071   -0.350002
      4          1           0        5.568629   -0.801010   -0.755202
      5          1           0        5.232901   -2.515716   -0.672744
      6          1           0        4.949351   -1.529360    0.734470
      7          6           0        2.505661   -2.349638   -0.229989
      8          1           0        1.496329   -2.271037   -0.620321
      9          1           0        2.460884   -2.256055    0.851887
     10          1           0        2.858663   -3.350060   -0.455307
     11          6           0        2.773164    0.510178    0.772275
     12          8           0        1.660435    0.596235    1.249356
     13          7           0        1.704145    0.368213   -1.371295
     14          1           0        1.707401    1.281935   -1.801169
     15          1           0        1.594124   -0.293359   -2.124297
     16         29           0        0.117317    0.479165   -0.052686
     17          1           0       -3.851527   -0.646772   -1.893123
     18          1           0       -3.612241    1.556634   -0.702689
     19          1           0       -4.444954    0.868171    0.684111
     20          6           0       -4.321825    0.794283   -0.393012
     21          6           0       -3.895713   -0.610876   -0.806978
     22          1           0       -5.051788   -1.659063    0.708390
     23          6           0       -4.908632   -1.661010   -0.365444
     24          1           0       -4.600138   -2.657317   -0.668100
     25          8           0       -2.984972   -1.168547    1.933349
     26          6           0       -2.453166   -0.945270   -0.370704
     27          1           0       -5.275502    1.036926   -0.848955
     28          7           0       -1.439802   -0.235542   -1.176052
     29          6           0       -2.140288   -0.675518    1.081833
     30          8           0       -1.146284   -0.069119    1.433083
     31          1           0       -2.704578   -0.983952    2.834361
     32          1           0       -5.866011   -1.452577   -0.831976
     33         17           0       -0.366027    2.850069   -0.308172
     34          1           0        3.469257   -1.475048   -1.923338
     35          1           0        3.749623    0.783577   -1.092093
     36          8           0        3.800176    0.725528    1.540518
     37          1           0        4.636276    0.689334    1.075723
     38          1           0       -2.291897   -2.011824   -0.500446
     39          1           0       -1.159527   -0.817961   -1.949002
     40          1           0       -1.838427    0.598631   -1.582959
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5820792      0.1898020      0.1716249
 Leave Link  202 at Tue Aug  3 15:12:46 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2177.3140742206 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2733
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.81D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     167
 GePol: Fraction of low-weight points (<1% of avg)   =       6.11%
 GePol: Cavity surface area                          =    367.136 Ang**2
 GePol: Cavity volume                                =    400.315 Ang**3
 Leave Link  301 at Tue Aug  3 15:12:46 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.21D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   594   594   594   594   594 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Aug  3 15:12:49 2021, MaxMem=  4294967296 cpu:        38.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Aug  3 15:12:49 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-31621.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000092   -0.000023    0.000055 Ang=   0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Leave Link  401 at Tue Aug  3 15:12:52 2021, MaxMem=  4294967296 cpu:        36.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22407867.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for    305.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.45D-15 for   2378   1014.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for    683.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.81D-11 for   2218   2213.
 E= -2905.09657997233    
 DIIS: error= 2.06D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09657997233     IErMin= 1 ErrMin= 2.06D-05
 ErrMax= 2.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-06 BMatP= 4.51D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.445 Goal=   None    Shift=    0.000
 Gap=     0.446 Goal=   None    Shift=    0.000
 RMSDP=2.07D-05 MaxDP=2.24D-03              OVMax= 2.08D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.01D-05    CP:  1.00D+00
 E= -2905.09658160017     Delta-E=       -0.000001627838 Rises=F Damp=F
 DIIS: error= 3.75D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09658160017     IErMin= 2 ErrMin= 3.75D-06
 ErrMax= 3.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 4.51D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D+00 0.110D+01
 Coeff:     -0.100D+00 0.110D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.88D-06 MaxDP=3.01D-04 DE=-1.63D-06 OVMax= 4.28D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.10D-06    CP:  1.00D+00  1.09D+00
 E= -2905.09658164685     Delta-E=       -0.000000046676 Rises=F Damp=F
 DIIS: error= 2.17D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09658164685     IErMin= 3 ErrMin= 2.17D-06
 ErrMax= 2.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 1.13D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.520D-01 0.428D+00 0.624D+00
 Coeff:     -0.520D-01 0.428D+00 0.624D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.43D-06 MaxDP=3.68D-04 DE=-4.67D-08 OVMax= 1.59D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.35D-07    CP:  1.00D+00  1.11D+00  9.34D-01
 E= -2905.09658165398     Delta-E=       -0.000000007132 Rises=F Damp=F
 DIIS: error= 1.05D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09658165398     IErMin= 4 ErrMin= 1.05D-06
 ErrMax= 1.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-09 BMatP= 3.70D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.355D-02-0.144D-01 0.245D+00 0.773D+00
 Coeff:     -0.355D-02-0.144D-01 0.245D+00 0.773D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.65D-07 MaxDP=4.89D-05 DE=-7.13D-09 OVMax= 1.18D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.93D-07    CP:  1.00D+00  1.11D+00  1.02D+00  1.00D+00
 E= -2905.09658165526     Delta-E=       -0.000000001281 Rises=F Damp=F
 DIIS: error= 6.94D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09658165526     IErMin= 5 ErrMin= 6.94D-07
 ErrMax= 6.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-10 BMatP= 5.04D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.239D-02-0.419D-01 0.657D-01 0.369D+00 0.605D+00
 Coeff:      0.239D-02-0.419D-01 0.657D-01 0.369D+00 0.605D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.60D-08 MaxDP=1.02D-05 DE=-1.28D-09 OVMax= 7.75D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.49D-08    CP:  1.00D+00  1.11D+00  1.03D+00  1.02D+00  8.90D-01
 E= -2905.09658165569     Delta-E=       -0.000000000429 Rises=F Damp=F
 DIIS: error= 6.54D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09658165569     IErMin= 6 ErrMin= 6.54D-07
 ErrMax= 6.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-10 BMatP= 9.06D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-02-0.679D-02-0.260D-01-0.462D-01 0.996D-01 0.978D+00
 Coeff:      0.107D-02-0.679D-02-0.260D-01-0.462D-01 0.996D-01 0.978D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.37D-08 MaxDP=7.91D-06 DE=-4.29D-10 OVMax= 1.19D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.66D-08    CP:  1.00D+00  1.11D+00  1.04D+00  1.03D+00  9.62D-01
                    CP:  1.53D+00
 E= -2905.09658165604     Delta-E=       -0.000000000350 Rises=F Damp=F
 DIIS: error= 5.99D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09658165604     IErMin= 7 ErrMin= 5.99D-07
 ErrMax= 5.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-10 BMatP= 2.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-02 0.216D-01-0.331D-01-0.183D+00-0.314D+00 0.131D-01
 Coeff-Com:  0.150D+01
 Coeff:     -0.120D-02 0.216D-01-0.331D-01-0.183D+00-0.314D+00 0.131D-01
 Coeff:      0.150D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.46D-08 MaxDP=8.90D-06 DE=-3.50D-10 OVMax= 2.09D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.26D-08    CP:  1.00D+00  1.11D+00  1.04D+00  1.05D+00  1.05D+00
                    CP:  2.28D+00  1.91D+00
 E= -2905.09658165668     Delta-E=       -0.000000000637 Rises=F Damp=F
 DIIS: error= 4.99D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09658165668     IErMin= 8 ErrMin= 4.99D-07
 ErrMax= 4.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 1.84D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-02 0.138D-01 0.203D-01 0.119D-01-0.178D+00-0.109D+01
 Coeff-Com:  0.256D+00 0.196D+01
 Coeff:     -0.155D-02 0.138D-01 0.203D-01 0.119D-01-0.178D+00-0.109D+01
 Coeff:      0.256D+00 0.196D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.36D-07 MaxDP=1.63D-05 DE=-6.37D-10 OVMax= 4.05D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.65D-08    CP:  1.00D+00  1.11D+00  1.04D+00  1.06D+00  1.15D+00
                    CP:  3.00D+00  3.00D+00  2.71D+00
 E= -2905.09658165736     Delta-E=       -0.000000000686 Rises=F Damp=F
 DIIS: error= 3.17D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09658165736     IErMin= 9 ErrMin= 3.17D-07
 ErrMax= 3.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-11 BMatP= 1.27D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.685D-03-0.162D-01 0.331D-01 0.168D+00 0.235D+00-0.288D+00
 Coeff-Com: -0.130D+01 0.511D+00 0.165D+01
 Coeff:      0.685D-03-0.162D-01 0.331D-01 0.168D+00 0.235D+00-0.288D+00
 Coeff:     -0.130D+01 0.511D+00 0.165D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.49D-07 MaxDP=1.82D-05 DE=-6.86D-10 OVMax= 4.61D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.34D-08    CP:  1.00D+00  1.11D+00  1.05D+00  1.09D+00  1.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.91D+00
 E= -2905.09658165780     Delta-E=       -0.000000000440 Rises=F Damp=F
 DIIS: error= 1.01D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09658165780     IErMin=10 ErrMin= 1.01D-07
 ErrMax= 1.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-12 BMatP= 5.24D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.505D-03-0.774D-02 0.564D-02 0.477D-01 0.105D+00 0.115D+00
 Coeff-Com: -0.443D+00-0.214D+00 0.518D+00 0.872D+00
 Coeff:      0.505D-03-0.774D-02 0.564D-02 0.477D-01 0.105D+00 0.115D+00
 Coeff:     -0.443D+00-0.214D+00 0.518D+00 0.872D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.29D-08 MaxDP=3.88D-06 DE=-4.40D-10 OVMax= 1.01D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.12D-08    CP:  1.00D+00  1.11D+00  1.05D+00  1.10D+00  1.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.21D+00
 E= -2905.09658165790     Delta-E=       -0.000000000098 Rises=F Damp=F
 DIIS: error= 7.93D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09658165790     IErMin=11 ErrMin= 7.93D-08
 ErrMax= 7.93D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-12 BMatP= 9.76D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-05 0.121D-02-0.549D-02-0.217D-01-0.196D-01 0.957D-01
 Coeff-Com:  0.164D+00-0.188D+00-0.214D+00 0.282D+00 0.904D+00
 Coeff:      0.114D-05 0.121D-02-0.549D-02-0.217D-01-0.196D-01 0.957D-01
 Coeff:      0.164D+00-0.188D+00-0.214D+00 0.282D+00 0.904D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.67D-08 MaxDP=3.61D-06 DE=-9.82D-11 OVMax= 3.08D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.35D-09    CP:  1.00D+00  1.11D+00  1.05D+00  1.10D+00  1.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.28D+00
                    CP:  1.42D+00
 E= -2905.09658165798     Delta-E=       -0.000000000081 Rises=F Damp=F
 DIIS: error= 7.19D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09658165798     IErMin=12 ErrMin= 7.19D-08
 ErrMax= 7.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-12 BMatP= 4.54D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.146D-03 0.269D-02-0.389D-02-0.207D-01-0.339D-01 0.437D-02
 Coeff-Com:  0.170D+00-0.103D-01-0.199D+00-0.162D+00 0.299D+00 0.953D+00
 Coeff:     -0.146D-03 0.269D-02-0.389D-02-0.207D-01-0.339D-01 0.437D-02
 Coeff:      0.170D+00-0.103D-01-0.199D+00-0.162D+00 0.299D+00 0.953D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.89D-09 MaxDP=1.24D-06 DE=-8.09D-11 OVMax= 1.78D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.67D-09    CP:  1.00D+00  1.11D+00  1.05D+00  1.11D+00  1.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.32D+00
                    CP:  1.65D+00  1.43D+00
 E= -2905.09658165795     Delta-E=        0.000000000032 Rises=F Damp=F
 DIIS: error= 6.54D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2905.09658165798     IErMin=13 ErrMin= 6.54D-08
 ErrMax= 6.54D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-12 BMatP= 3.13D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-03 0.106D-02 0.209D-02 0.406D-02-0.103D-01-0.933D-01
 Coeff-Com:  0.672D-03 0.163D+00 0.288D-01-0.383D+00-0.629D+00 0.680D+00
 Coeff-Com:  0.124D+01
 Coeff:     -0.123D-03 0.106D-02 0.209D-02 0.406D-02-0.103D-01-0.933D-01
 Coeff:      0.672D-03 0.163D+00 0.288D-01-0.383D+00-0.629D+00 0.680D+00
 Coeff:      0.124D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.14D-08 MaxDP=1.47D-06 DE= 3.18D-11 OVMax= 2.67D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.82D-09    CP:  1.00D+00  1.11D+00  1.05D+00  1.11D+00  1.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
                    CP:  1.99D+00  2.15D+00  2.20D+00
 E= -2905.09658165787     Delta-E=        0.000000000080 Rises=F Damp=F
 DIIS: error= 5.31D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=12 EnMin= -2905.09658165798     IErMin=14 ErrMin= 5.31D-08
 ErrMax= 5.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-12 BMatP= 2.62D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.157D-03-0.363D-02 0.684D-02 0.346D-01 0.501D-01-0.543D-01
 Coeff-Com: -0.277D+00 0.957D-01 0.361D+00 0.191D-01-0.882D+00-0.102D+01
 Coeff-Com:  0.696D+00 0.197D+01
 Coeff:      0.157D-03-0.363D-02 0.684D-02 0.346D-01 0.501D-01-0.543D-01
 Coeff:     -0.277D+00 0.957D-01 0.361D+00 0.191D-01-0.882D+00-0.102D+01
 Coeff:      0.696D+00 0.197D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.25D-08 MaxDP=2.80D-06 DE= 8.00D-11 OVMax= 5.48D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.01D-09    CP:  1.00D+00  1.11D+00  1.05D+00  1.11D+00  1.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
                    CP:  2.58D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2905.09658165792     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 2.57D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=12 EnMin= -2905.09658165798     IErMin=15 ErrMin= 2.57D-08
 ErrMax= 2.57D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-13 BMatP= 1.65D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D-03-0.215D-02 0.220D-02 0.139D-01 0.274D-01 0.203D-01
 Coeff-Com: -0.122D+00-0.390D-01 0.148D+00 0.191D+00-0.936D-01-0.887D+00
 Coeff-Com: -0.173D+00 0.911D+00 0.100D+01
 Coeff:      0.128D-03-0.215D-02 0.220D-02 0.139D-01 0.274D-01 0.203D-01
 Coeff:     -0.122D+00-0.390D-01 0.148D+00 0.191D+00-0.936D-01-0.887D+00
 Coeff:     -0.173D+00 0.911D+00 0.100D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.19D-08 MaxDP=1.37D-06 DE=-4.91D-11 OVMax= 2.91D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.52D-09    CP:  1.00D+00  1.11D+00  1.05D+00  1.11D+00  1.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
                    CP:  2.84D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
 E= -2905.09658165792     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 1.01D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -2905.09658165798     IErMin=16 ErrMin= 1.01D-08
 ErrMax= 1.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-13 BMatP= 5.69D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.246D-04 0.854D-03-0.221D-02-0.102D-01-0.122D-01 0.299D-01
 Coeff-Com:  0.779D-01-0.548D-01-0.104D+00 0.564D-01 0.365D+00 0.990D-01
 Coeff-Com: -0.296D+00-0.585D+00 0.338D+00 0.110D+01
 Coeff:     -0.246D-04 0.854D-03-0.221D-02-0.102D-01-0.122D-01 0.299D-01
 Coeff:      0.779D-01-0.548D-01-0.104D+00 0.564D-01 0.365D+00 0.990D-01
 Coeff:     -0.296D+00-0.585D+00 0.338D+00 0.110D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.14D-09 MaxDP=9.30D-07 DE= 0.00D+00 OVMax= 1.35D-06

 Error on total polarization charges =  0.01680
 SCF Done:  E(UBHandHLYP) =  -2905.09658166     A.U. after   16 cycles
            NFock= 16  Conv=0.61D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900673646188D+03 PE=-1.122853581401D+04 EE= 3.245451511946D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Aug  3 15:20:33 2021, MaxMem=  4294967296 cpu:      7324.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.89772509D+02


 **** Warning!!: The largest beta MO coefficient is  0.89798108D+02

 Leave Link  801 at Tue Aug  3 15:20:33 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Aug  3 15:20:35 2021, MaxMem=  4294967296 cpu:        33.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Aug  3 15:20:35 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     269
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Aug  3 15:35:21 2021, MaxMem=  4294967296 cpu:     14114.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.59D+02 1.39D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.16D+01 4.35D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.16D-01 1.03D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.59D-03 3.94D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.39D-05 6.01D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.95D-07 4.73D-05.
    109 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.76D-09 2.67D-06.
     38 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.96D-11 4.00D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.37D-13 2.19D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 7.23D-15 5.55D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.15D-16 1.20D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   874 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.35 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Aug  3 17:00:13 2021, MaxMem=  4294967296 cpu:     81449.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     269
 Leave Link  701 at Tue Aug  3 17:00:33 2021, MaxMem=  4294967296 cpu:       319.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Aug  3 17:00:33 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Aug  3 17:10:46 2021, MaxMem=  4294967296 cpu:      9772.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.90888283D+00-4.76961974D+00-2.53289586D+00
 Polarizability= 2.42731587D+02 4.72692132D+00 2.07358748D+02
                -1.20023485D-01 8.47613187D-01 1.98956955D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000154    0.000001066   -0.000000452
      2        6           0.000000503    0.000001175    0.000000095
      3        6           0.000000277    0.000001878    0.000000119
      4        1          -0.000000881    0.000002051   -0.000000221
      5        1           0.000000754    0.000002160    0.000000136
      6        1           0.000000052    0.000002689    0.000000129
      7        6          -0.000000070    0.000001424    0.000000598
      8        1           0.000000183    0.000000848   -0.000000390
      9        1           0.000000511    0.000000617   -0.000000163
     10        1           0.000001123    0.000001108    0.000000171
     11        6           0.000000642    0.000002274    0.000000599
     12        8          -0.000001487    0.000000700    0.000000893
     13        7          -0.000001409    0.000001011   -0.000000515
     14        1          -0.000000707    0.000000500   -0.000000513
     15        1          -0.000000724    0.000001736   -0.000000388
     16       29           0.000000892   -0.000001930   -0.000000479
     17        1           0.000000093   -0.000001272   -0.000000081
     18        1          -0.000000511   -0.000001528   -0.000000294
     19        1          -0.000000874   -0.000001626   -0.000000146
     20        6          -0.000000704   -0.000001902    0.000000072
     21        6          -0.000000004   -0.000001577    0.000000036
     22        1           0.000000484   -0.000001919    0.000000051
     23        6           0.000000514   -0.000001895    0.000000197
     24        1           0.000001044   -0.000001802    0.000000174
     25        8           0.000000432   -0.000001568    0.000000143
     26        6           0.000000674   -0.000000851   -0.000000013
     27        1          -0.000000592   -0.000001961   -0.000000062
     28        7          -0.000000901   -0.000000741    0.000001762
     29        6           0.000000632   -0.000000220   -0.000001015
     30        8          -0.000000532   -0.000000429   -0.000001071
     31        1           0.000000214   -0.000000708    0.000000021
     32        1           0.000000385   -0.000002408    0.000000003
     33       17          -0.000000780    0.000000113   -0.000000254
     34        1           0.000000331    0.000001213   -0.000000190
     35        1          -0.000000413    0.000000734   -0.000000288
     36        8          -0.000000046    0.000001036    0.000000088
     37        1           0.000000067    0.000002193    0.000000007
     38        1           0.000001112   -0.000001026   -0.000000531
     39        1           0.000000517   -0.000000473    0.000001171
     40        1          -0.000000647   -0.000000692    0.000000600
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000002689 RMS     0.000000984
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Aug  3 17:10:46 2021, MaxMem=  4294967296 cpu:         7.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000002009 RMS     0.000000579
 Search for a local minimum.
 Step number  11 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .57924D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.19D-08 DEPred=-1.01D-07 R= 4.14D-01
 Trust test= 4.14D-01 RLast= 5.59D-03 DXMaxT set to 5.08D-01
 ITU=  0  1  1  1  0  0  0  0 -1  1  0
     Eigenvalues ---    0.00083   0.00197   0.00205   0.00269   0.00286
     Eigenvalues ---    0.00308   0.00347   0.00372   0.00402   0.00509
     Eigenvalues ---    0.00646   0.00750   0.01072   0.01181   0.01271
     Eigenvalues ---    0.01468   0.01676   0.01825   0.01965   0.02812
     Eigenvalues ---    0.03161   0.03338   0.03549   0.03594   0.03863
     Eigenvalues ---    0.03984   0.04128   0.04536   0.04549   0.04572
     Eigenvalues ---    0.04601   0.04722   0.04730   0.04779   0.04793
     Eigenvalues ---    0.04822   0.04859   0.04932   0.04943   0.05006
     Eigenvalues ---    0.05023   0.05055   0.05122   0.05413   0.05552
     Eigenvalues ---    0.05801   0.05855   0.06067   0.06495   0.07710
     Eigenvalues ---    0.08138   0.09111   0.09851   0.12645   0.12712
     Eigenvalues ---    0.12898   0.13018   0.13189   0.13750   0.14237
     Eigenvalues ---    0.14313   0.14728   0.15198   0.15610   0.15677
     Eigenvalues ---    0.15856   0.16046   0.16709   0.17149   0.17577
     Eigenvalues ---    0.18906   0.19489   0.19779   0.20855   0.21376
     Eigenvalues ---    0.22398   0.24477   0.25027   0.27414   0.28608
     Eigenvalues ---    0.30221   0.30541   0.31617   0.32034   0.32091
     Eigenvalues ---    0.32480   0.34013   0.34255   0.35012   0.35022
     Eigenvalues ---    0.35049   0.35108   0.35141   0.35194   0.35310
     Eigenvalues ---    0.35324   0.35525   0.35556   0.36057   0.36103
     Eigenvalues ---    0.36224   0.36259   0.36985   0.37071   0.46852
     Eigenvalues ---    0.46920   0.47541   0.47888   0.49700   0.50296
     Eigenvalues ---    0.54901   0.55566   0.80867   0.82410
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8    7
 RFO step:  Lambda=-2.89951736D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  4.42D-05 SmlDif=  1.00D-05
 RMS Error=  0.3284603062D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.00886   -0.02752    0.01471    0.00340    0.00055
 Iteration  1 RMS(Cart)=  0.00015803 RMS(Int)=  0.00000027
 Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000027
 ITry= 1 IFail=0 DXMaxC= 6.01D-04 DCOld= 1.00D+10 DXMaxT= 5.08D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92693   0.00000   0.00000   0.00000   0.00000   2.92693
    R2        2.86048   0.00000   0.00001   0.00000   0.00000   2.86048
    R3        2.78409   0.00000   0.00000   0.00000   0.00000   2.78409
    R4        2.05091   0.00000   0.00000   0.00000   0.00000   2.05091
    R5        2.88153   0.00000   0.00000   0.00000   0.00000   2.88153
    R6        2.88138   0.00000   0.00000   0.00000   0.00000   2.88138
    R7        2.05530   0.00000   0.00000   0.00000   0.00000   2.05530
    R8        2.05302   0.00000   0.00000   0.00000   0.00000   2.05302
    R9        2.04900   0.00000   0.00000   0.00000   0.00000   2.04900
   R10        2.05317   0.00000   0.00000   0.00000   0.00000   2.05317
   R11        2.05041   0.00000   0.00000   0.00000   0.00000   2.05040
   R12        2.05383   0.00000   0.00000   0.00000   0.00000   2.05383
   R13        2.04948   0.00000   0.00000   0.00000   0.00000   2.04948
   R14        2.29365   0.00000   0.00000   0.00000   0.00000   2.29365
   R15        2.45761   0.00000   0.00000   0.00000   0.00000   2.45761
   R16        3.82184   0.00000   0.00001   0.00001   0.00001   3.82186
   R17        1.90824   0.00000   0.00000   0.00000   0.00000   1.90824
   R18        1.90553   0.00000   0.00000   0.00000   0.00000   1.90553
   R19        3.90450   0.00000  -0.00001   0.00001   0.00000   3.90449
   R20        3.87158   0.00000   0.00000  -0.00001  -0.00001   3.87156
   R21        3.82865   0.00000   0.00000   0.00000   0.00000   3.82865
   R22        4.59793   0.00000  -0.00001   0.00001   0.00001   4.59794
   R23        2.05533   0.00000   0.00000   0.00000   0.00000   2.05533
   R24        2.05328   0.00000   0.00000   0.00000   0.00000   2.05328
   R25        2.05348   0.00000   0.00000   0.00000   0.00000   2.05348
   R26        2.88294   0.00000   0.00000   0.00000   0.00000   2.88294
   R27        2.04951   0.00000   0.00000   0.00000   0.00000   2.04951
   R28        2.88066   0.00000   0.00000   0.00000   0.00000   2.88066
   R29        2.91722   0.00000   0.00000   0.00000   0.00000   2.91722
   R30        2.04721   0.00000   0.00000   0.00000   0.00000   2.04721
   R31        2.05224   0.00000   0.00000   0.00000   0.00000   2.05224
   R32        2.05074   0.00000   0.00000   0.00000   0.00000   2.05074
   R33        2.45057   0.00000   0.00000   0.00000   0.00000   2.45057
   R34        1.81701   0.00000   0.00000   0.00000   0.00000   1.81701
   R35        2.78964   0.00000  -0.00001   0.00000  -0.00001   2.78963
   R36        2.85375   0.00000   0.00000   0.00000   0.00000   2.85375
   R37        2.05310   0.00000   0.00000   0.00000   0.00000   2.05310
   R38        1.90405   0.00000   0.00000   0.00000   0.00000   1.90405
   R39        1.90883   0.00000   0.00000   0.00000   0.00000   1.90883
   R40        2.29828   0.00000   0.00000   0.00000   0.00000   2.29828
   R41        1.80902   0.00000   0.00000   0.00000   0.00000   1.80902
    A1        1.96054   0.00000  -0.00001   0.00000  -0.00001   1.96054
    A2        1.94439   0.00000   0.00001   0.00000   0.00001   1.94439
    A3        1.88414   0.00000  -0.00001  -0.00001  -0.00001   1.88413
    A4        1.86562   0.00000  -0.00001   0.00000   0.00000   1.86562
    A5        1.89124   0.00000   0.00001   0.00000   0.00001   1.89125
    A6        1.91730   0.00000   0.00000   0.00000   0.00001   1.91731
    A7        1.96316   0.00000  -0.00001  -0.00001  -0.00002   1.96314
    A8        1.98024   0.00000   0.00001   0.00000   0.00001   1.98025
    A9        1.80898   0.00000   0.00000   0.00000   0.00000   1.80898
   A10        1.93945   0.00000   0.00000   0.00000   0.00001   1.93946
   A11        1.86878   0.00000   0.00000   0.00000   0.00000   1.86878
   A12        1.89388   0.00000   0.00000   0.00000   0.00000   1.89388
   A13        1.95396   0.00000   0.00000  -0.00001  -0.00001   1.95395
   A14        1.90558   0.00000   0.00000   0.00001   0.00001   1.90559
   A15        1.95944   0.00000   0.00000   0.00000   0.00000   1.95944
   A16        1.87415   0.00000   0.00000   0.00000   0.00000   1.87415
   A17        1.90411   0.00000   0.00000   0.00000   0.00000   1.90411
   A18        1.86243   0.00000   0.00000   0.00000   0.00001   1.86243
   A19        1.96833   0.00000   0.00000  -0.00001  -0.00001   1.96832
   A20        1.94978   0.00000   0.00000   0.00000   0.00001   1.94979
   A21        1.90687   0.00000   0.00000   0.00000   0.00000   1.90687
   A22        1.88971   0.00000   0.00001   0.00000   0.00000   1.88972
   A23        1.87011   0.00000  -0.00001   0.00000   0.00000   1.87011
   A24        1.87511   0.00000   0.00000   0.00000   0.00000   1.87511
   A25        2.11986   0.00000   0.00000   0.00000   0.00000   2.11986
   A26        2.09165   0.00000   0.00000   0.00000   0.00000   2.09165
   A27        2.07150   0.00000   0.00000   0.00000   0.00000   2.07150
   A28        2.02900   0.00000  -0.00001   0.00000  -0.00001   2.02899
   A29        1.91811   0.00000   0.00000   0.00000   0.00000   1.91811
   A30        1.91967   0.00000   0.00001   0.00000   0.00000   1.91967
   A31        1.95584   0.00000  -0.00001  -0.00001  -0.00001   1.95583
   A32        1.85055   0.00000   0.00000  -0.00001  -0.00001   1.85054
   A33        1.79832   0.00000  -0.00001   0.00001  -0.00001   1.79831
   A34        2.01308   0.00000   0.00001   0.00001   0.00002   2.01310
   A35        1.39792   0.00000   0.00000   0.00000   0.00000   1.39792
   A36        2.83414   0.00000   0.00001   0.00001   0.00002   2.83416
   A37        1.59021   0.00000   0.00001   0.00000   0.00001   1.59022
   A38        1.73429   0.00000   0.00000  -0.00002  -0.00002   1.73427
   A39        1.78753   0.00000  -0.00001   0.00001   0.00000   1.78754
   A40        2.77198   0.00000  -0.00001   0.00000  -0.00001   2.77197
   A41        1.70912   0.00000   0.00000  -0.00002  -0.00001   1.70910
   A42        1.40370   0.00000  -0.00001   0.00000  -0.00001   1.40369
   A43        1.70255   0.00000  -0.00001   0.00001   0.00000   1.70255
   A44        1.78934   0.00000   0.00001   0.00001   0.00002   1.78936
   A45        1.88473   0.00000   0.00000   0.00000   0.00000   1.88473
   A46        1.96763   0.00000   0.00000   0.00000   0.00000   1.96763
   A47        1.87283   0.00000   0.00000   0.00000   0.00000   1.87283
   A48        1.94255   0.00000   0.00000   0.00000   0.00000   1.94255
   A49        1.87744   0.00000   0.00000   0.00000   0.00000   1.87744
   A50        1.91516   0.00000   0.00000   0.00000   0.00000   1.91516
   A51        1.88885   0.00000   0.00000   0.00000  -0.00001   1.88885
   A52        1.86869   0.00000   0.00000   0.00000   0.00000   1.86869
   A53        1.81019   0.00000   0.00000   0.00000   0.00000   1.81019
   A54        1.95015   0.00000   0.00000   0.00000   0.00000   1.95015
   A55        1.96474   0.00000   0.00001   0.00000   0.00001   1.96475
   A56        1.97126   0.00000   0.00000   0.00000   0.00000   1.97126
   A57        1.95376   0.00000   0.00000   0.00000   0.00000   1.95376
   A58        1.94177   0.00000   0.00000   0.00000   0.00000   1.94177
   A59        1.90644   0.00000   0.00000   0.00000   0.00000   1.90644
   A60        1.89171   0.00000   0.00000   0.00000   0.00000   1.89171
   A61        1.88516   0.00000   0.00000   0.00000   0.00000   1.88516
   A62        1.88284   0.00000   0.00000   0.00000   0.00000   1.88284
   A63        1.93091   0.00000   0.00000   0.00000   0.00000   1.93090
   A64        1.96400   0.00000   0.00001   0.00000   0.00000   1.96400
   A65        2.01168   0.00000   0.00001   0.00000   0.00002   2.01170
   A66        1.89400   0.00000   0.00000   0.00000   0.00000   1.89400
   A67        1.87196   0.00000  -0.00001   0.00000  -0.00001   1.87195
   A68        1.88066   0.00000  -0.00001   0.00000  -0.00001   1.88065
   A69        1.83326   0.00000  -0.00001   0.00000   0.00000   1.83326
   A70        1.97177   0.00000   0.00000   0.00000   0.00000   1.97178
   A71        1.99420   0.00000   0.00000  -0.00001  -0.00001   1.99419
   A72        1.80568   0.00000   0.00000   0.00000   0.00000   1.80568
   A73        1.90875   0.00000   0.00000   0.00000   0.00000   1.90875
   A74        1.92400   0.00000   0.00000   0.00000   0.00000   1.92400
   A75        1.85261   0.00000   0.00000   0.00000   0.00001   1.85262
   A76        2.01388   0.00000   0.00000   0.00000   0.00000   2.01388
   A77        2.13210   0.00000   0.00000   0.00000   0.00000   2.13210
   A78        2.13671   0.00000  -0.00001   0.00000  -0.00001   2.13671
   A79        2.01848   0.00000   0.00000   0.00000   0.00000   2.01847
   A80        1.97866   0.00000   0.00000   0.00000   0.00000   1.97866
    D1       -1.22154   0.00000   0.00004   0.00001   0.00005  -1.22149
    D2        0.99868   0.00000   0.00004   0.00001   0.00005   0.99873
    D3        3.04919   0.00000   0.00004   0.00001   0.00005   3.04924
    D4        2.96907   0.00000   0.00005   0.00000   0.00005   2.96913
    D5       -1.09389   0.00000   0.00005   0.00000   0.00005  -1.09384
    D6        0.95661   0.00000   0.00005   0.00000   0.00006   0.95667
    D7        0.86255   0.00000   0.00005   0.00000   0.00005   0.86260
    D8        3.08277   0.00000   0.00005   0.00000   0.00005   3.08282
    D9       -1.14991   0.00000   0.00005   0.00000   0.00005  -1.14985
   D10       -1.81609   0.00000   0.00006   0.00000   0.00006  -1.81603
   D11        1.30513   0.00000   0.00005  -0.00001   0.00005   1.30517
   D12        0.32167   0.00000   0.00006   0.00000   0.00006   0.32174
   D13       -2.84029   0.00000   0.00005   0.00000   0.00005  -2.84025
   D14        2.38715   0.00000   0.00007   0.00000   0.00007   2.38723
   D15       -0.77482   0.00000   0.00006   0.00000   0.00006  -0.77476
   D16       -2.46936   0.00000  -0.00010  -0.00002  -0.00011  -2.46947
   D17       -0.43834   0.00000  -0.00009  -0.00002  -0.00012  -0.43846
   D18        1.82545   0.00000  -0.00008  -0.00002  -0.00010   1.82535
   D19        1.66599   0.00000  -0.00009  -0.00002  -0.00011   1.66588
   D20       -2.58618   0.00000  -0.00008  -0.00003  -0.00011  -2.58629
   D21       -0.32239   0.00000  -0.00007  -0.00002  -0.00009  -0.32248
   D22       -0.38241   0.00000  -0.00010  -0.00002  -0.00012  -0.38253
   D23        1.64861   0.00000  -0.00010  -0.00003  -0.00012   1.64849
   D24       -2.37078   0.00000  -0.00008  -0.00002  -0.00010  -2.37088
   D25       -0.86725   0.00000  -0.00002   0.00001  -0.00002  -0.86726
   D26       -2.94010   0.00000  -0.00002   0.00001  -0.00002  -2.94012
   D27        1.28141   0.00000  -0.00003   0.00000  -0.00003   1.28139
   D28       -3.10900   0.00000  -0.00003   0.00001  -0.00002  -3.10902
   D29        1.10133   0.00000  -0.00002   0.00001  -0.00002   1.10131
   D30       -0.96034   0.00000  -0.00003   0.00000  -0.00003  -0.96037
   D31        1.10876   0.00000  -0.00003   0.00000  -0.00002   1.10874
   D32       -0.96410   0.00000  -0.00002   0.00000  -0.00002  -0.96412
   D33       -3.02577   0.00000  -0.00003   0.00000  -0.00003  -3.02580
   D34        0.98346   0.00000   0.00008  -0.00003   0.00005   0.98351
   D35       -1.14976   0.00000   0.00006  -0.00002   0.00004  -1.14972
   D36        3.06111   0.00000   0.00007  -0.00003   0.00004   3.06115
   D37       -3.06717   0.00000   0.00007  -0.00004   0.00003  -3.06714
   D38        1.08279   0.00000   0.00006  -0.00003   0.00003   1.08282
   D39       -0.98952   0.00000   0.00006  -0.00003   0.00002  -0.98950
   D40       -1.01696   0.00000   0.00007  -0.00003   0.00004  -1.01692
   D41        3.13300   0.00000   0.00006  -0.00003   0.00003   3.13304
   D42        1.06069   0.00000   0.00006  -0.00003   0.00003   1.06072
   D43       -0.15038   0.00000  -0.00002   0.00002   0.00001  -0.15037
   D44        3.01136   0.00000  -0.00001   0.00003   0.00002   3.01138
   D45        0.07997   0.00000   0.00001  -0.00001   0.00001   0.07998
   D46       -3.08143   0.00000   0.00000  -0.00001  -0.00001  -3.08144
   D47       -0.04322   0.00000  -0.00002  -0.00003  -0.00005  -0.04327
   D48        1.69982   0.00000  -0.00003   0.00000  -0.00003   1.69979
   D49        2.76020   0.00000  -0.00004  -0.00002  -0.00006   2.76014
   D50       -1.72731   0.00000  -0.00002  -0.00002  -0.00004  -1.72735
   D51        0.21800   0.00000   0.00005   0.00003   0.00008   0.21808
   D52       -2.61334   0.00000   0.00004   0.00002   0.00006  -2.61328
   D53       -0.94545   0.00000  -0.00001   0.00004   0.00003  -0.94542
   D54        1.93180   0.00000   0.00005   0.00000   0.00006   1.93186
   D55       -1.84301   0.00000   0.00006   0.00002   0.00009  -1.84292
   D56        1.60883   0.00000   0.00005   0.00002   0.00007   1.60890
   D57       -3.00646   0.00000   0.00000   0.00004   0.00004  -3.00642
   D58       -0.12921   0.00000   0.00006   0.00000   0.00007  -0.12915
   D59        2.43235   0.00000   0.00006   0.00003   0.00009   2.43244
   D60       -0.39899   0.00000   0.00005   0.00002   0.00007  -0.39892
   D61        1.26890   0.00000   0.00000   0.00004   0.00004   1.26894
   D62       -2.13703   0.00000   0.00006   0.00000   0.00007  -2.13697
   D63        0.90713   0.00000  -0.00010  -0.00003  -0.00013   0.90700
   D64       -1.28985   0.00000  -0.00010  -0.00002  -0.00012  -1.28997
   D65        2.98744   0.00000  -0.00010  -0.00002  -0.00012   2.98732
   D66        2.58963   0.00000  -0.00011   0.00000  -0.00011   2.58953
   D67        0.39265   0.00000  -0.00011   0.00001  -0.00010   0.39256
   D68       -1.61323   0.00000  -0.00011   0.00000  -0.00010  -1.61334
   D69       -0.17872   0.00000  -0.00009  -0.00001  -0.00010  -0.17882
   D70       -2.37570   0.00000  -0.00009   0.00000  -0.00009  -2.37579
   D71        1.90159   0.00000  -0.00009   0.00000  -0.00009   1.90150
   D72       -1.95031   0.00000  -0.00011  -0.00001  -0.00012  -1.95042
   D73        2.13590   0.00000  -0.00011   0.00000  -0.00011   2.13579
   D74        0.13001   0.00000  -0.00011  -0.00001  -0.00011   0.12990
   D75       -2.74119   0.00000   0.00005   0.00000   0.00004  -2.74115
   D76       -1.61061   0.00000   0.00011  -0.00002   0.00009  -1.61052
   D77        0.12930   0.00000   0.00006   0.00001   0.00006   0.12936
   D78        1.79927   0.00000   0.00004   0.00002   0.00006   1.79934
   D79       -1.08522   0.00000   0.00001  -0.00002  -0.00001  -1.08523
   D80       -3.13842   0.00000   0.00001  -0.00002  -0.00001  -3.13844
   D81        0.90496   0.00000   0.00001  -0.00003  -0.00002   0.90494
   D82        3.07709   0.00000   0.00001  -0.00002  -0.00002   3.07708
   D83        1.02389   0.00000   0.00001  -0.00003  -0.00002   1.02387
   D84       -1.21592   0.00000   0.00001  -0.00003  -0.00002  -1.21594
   D85        1.00104   0.00000   0.00000  -0.00002  -0.00002   1.00102
   D86       -1.05216   0.00000   0.00001  -0.00003  -0.00002  -1.05218
   D87        2.99122   0.00000   0.00000  -0.00003  -0.00002   2.99120
   D88       -3.09210   0.00000   0.00001   0.00000   0.00001  -3.09209
   D89        1.07157   0.00000   0.00002   0.00000   0.00001   1.07159
   D90       -1.00509   0.00000   0.00001   0.00000   0.00001  -1.00508
   D91       -1.02683   0.00000   0.00001   0.00000   0.00001  -1.02683
   D92        3.13684   0.00000   0.00001   0.00000   0.00001   3.13685
   D93        1.06018   0.00000   0.00001   0.00000   0.00001   1.06019
   D94        1.20950   0.00000   0.00002   0.00000   0.00002   1.20952
   D95       -0.91001   0.00000   0.00002   0.00000   0.00002  -0.90999
   D96       -2.98667   0.00000   0.00002   0.00000   0.00002  -2.98665
   D97        0.76445   0.00000   0.00000   0.00000   0.00000   0.76445
   D98        2.91861   0.00000   0.00000   0.00000   0.00000   2.91861
   D99       -1.31509   0.00000   0.00000   0.00001   0.00001  -1.31508
   D100      -1.27318   0.00000   0.00000   0.00001   0.00000  -1.27317
   D101       0.88098   0.00000   0.00000   0.00000   0.00000   0.88098
   D102       2.93047   0.00000   0.00000   0.00001   0.00001   2.93048
   D103       2.78130   0.00000  -0.00001   0.00000   0.00000   2.78130
   D104      -1.34773   0.00000   0.00000   0.00000   0.00000  -1.34773
   D105       0.70176   0.00000   0.00000   0.00001   0.00001   0.70176
   D106       3.10650   0.00000  -0.00001   0.00001   0.00000   3.10650
   D107      -0.00190   0.00000  -0.00001   0.00001   0.00001  -0.00189
   D108       2.42286   0.00000   0.00012   0.00000   0.00012   2.42299
   D109      -1.61822   0.00000   0.00012  -0.00001   0.00011  -1.61811
   D110       0.41233   0.00000   0.00012   0.00000   0.00012   0.41245
   D111       0.19270   0.00000   0.00010   0.00000   0.00011   0.19281
   D112       2.43480   0.00000   0.00010  -0.00001   0.00010   2.43490
   D113      -1.81783   0.00000   0.00011   0.00000   0.00011  -1.81773
   D114      -1.77301   0.00000   0.00012   0.00000   0.00012  -1.77289
   D115       0.46909   0.00000   0.00012  -0.00001   0.00011   0.46920
   D116       2.49964   0.00000   0.00012  -0.00001   0.00012   2.49976
   D117       0.87503   0.00000  -0.00007   0.00001  -0.00006   0.87497
   D118      -2.29985   0.00000  -0.00007   0.00001  -0.00007  -2.29992
   D119       3.07713   0.00000  -0.00005   0.00000  -0.00006   3.07708
   D120      -0.09775   0.00000  -0.00006   0.00000  -0.00006  -0.09781
   D121      -1.20833   0.00000  -0.00007   0.00000  -0.00007  -1.20840
   D122       1.89997   0.00000  -0.00008   0.00000  -0.00008   1.89989
   D123       3.05469   0.00000  -0.00002   0.00000  -0.00002   3.05466
   D124      -0.05138   0.00000  -0.00001  -0.00001  -0.00002  -0.05140
         Item               Value     Threshold  Converged?
 Maximum Force            0.000002     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000601     0.001800     YES
 RMS     Displacement     0.000158     0.001200     YES
 Predicted change in Energy=-1.267646D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5489         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.5137         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.4733         -DE/DX =    0.0                 !
 ! R4    R(1,35)                 1.0853         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5248         -DE/DX =    0.0                 !
 ! R6    R(2,7)                  1.5248         -DE/DX =    0.0                 !
 ! R7    R(2,34)                 1.0876         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.0864         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.0843         -DE/DX =    0.0                 !
 ! R10   R(3,6)                  1.0865         -DE/DX =    0.0                 !
 ! R11   R(7,8)                  1.085          -DE/DX =    0.0                 !
 ! R12   R(7,9)                  1.0868         -DE/DX =    0.0                 !
 ! R13   R(7,10)                 1.0845         -DE/DX =    0.0                 !
 ! R14   R(11,12)                1.2137         -DE/DX =    0.0                 !
 ! R15   R(11,36)                1.3005         -DE/DX =    0.0                 !
 ! R16   R(12,16)                2.0224         -DE/DX =    0.0                 !
 ! R17   R(13,14)                1.0098         -DE/DX =    0.0                 !
 ! R18   R(13,15)                1.0084         -DE/DX =    0.0                 !
 ! R19   R(13,16)                2.0662         -DE/DX =    0.0                 !
 ! R20   R(16,28)                2.0487         -DE/DX =    0.0                 !
 ! R21   R(16,30)                2.026          -DE/DX =    0.0                 !
 ! R22   R(16,33)                2.4331         -DE/DX =    0.0                 !
 ! R23   R(17,21)                1.0876         -DE/DX =    0.0                 !
 ! R24   R(18,20)                1.0865         -DE/DX =    0.0                 !
 ! R25   R(19,20)                1.0867         -DE/DX =    0.0                 !
 ! R26   R(20,21)                1.5256         -DE/DX =    0.0                 !
 ! R27   R(20,27)                1.0846         -DE/DX =    0.0                 !
 ! R28   R(21,23)                1.5244         -DE/DX =    0.0                 !
 ! R29   R(21,26)                1.5437         -DE/DX =    0.0                 !
 ! R30   R(22,23)                1.0833         -DE/DX =    0.0                 !
 ! R31   R(23,24)                1.086          -DE/DX =    0.0                 !
 ! R32   R(23,32)                1.0852         -DE/DX =    0.0                 !
 ! R33   R(25,29)                1.2968         -DE/DX =    0.0                 !
 ! R34   R(25,31)                0.9615         -DE/DX =    0.0                 !
 ! R35   R(26,28)                1.4762         -DE/DX =    0.0                 !
 ! R36   R(26,29)                1.5101         -DE/DX =    0.0                 !
 ! R37   R(26,38)                1.0865         -DE/DX =    0.0                 !
 ! R38   R(28,39)                1.0076         -DE/DX =    0.0                 !
 ! R39   R(28,40)                1.0101         -DE/DX =    0.0                 !
 ! R40   R(29,30)                1.2162         -DE/DX =    0.0                 !
 ! R41   R(36,37)                0.9573         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             112.3309         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             111.4051         -DE/DX =    0.0                 !
 ! A3    A(2,1,35)             107.9534         -DE/DX =    0.0                 !
 ! A4    A(11,1,13)            106.8922         -DE/DX =    0.0                 !
 ! A5    A(11,1,35)            108.3602         -DE/DX =    0.0                 !
 ! A6    A(13,1,35)            109.8535         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              112.4809         -DE/DX =    0.0                 !
 ! A8    A(1,2,7)              113.4591         -DE/DX =    0.0                 !
 ! A9    A(1,2,34)             103.6469         -DE/DX =    0.0                 !
 ! A10   A(3,2,7)              111.1226         -DE/DX =    0.0                 !
 ! A11   A(3,2,34)             107.0732         -DE/DX =    0.0                 !
 ! A12   A(7,2,34)             108.5116         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              111.9539         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              109.1817         -DE/DX =    0.0                 !
 ! A15   A(2,3,6)              112.2676         -DE/DX =    0.0                 !
 ! A16   A(4,3,5)              107.3807         -DE/DX =    0.0                 !
 ! A17   A(4,3,6)              109.0974         -DE/DX =    0.0                 !
 ! A18   A(5,3,6)              106.7093         -DE/DX =    0.0                 !
 ! A19   A(2,7,8)              112.7768         -DE/DX =    0.0                 !
 ! A20   A(2,7,9)              111.7141         -DE/DX =    0.0                 !
 ! A21   A(2,7,10)             109.2557         -DE/DX =    0.0                 !
 ! A22   A(8,7,9)              108.2726         -DE/DX =    0.0                 !
 ! A23   A(8,7,10)             107.1493         -DE/DX =    0.0                 !
 ! A24   A(9,7,10)             107.4362         -DE/DX =    0.0                 !
 ! A25   A(1,11,12)            121.4591         -DE/DX =    0.0                 !
 ! A26   A(1,11,36)            119.8427         -DE/DX =    0.0                 !
 ! A27   A(12,11,36)           118.6881         -DE/DX =    0.0                 !
 ! A28   A(11,12,16)           116.2532         -DE/DX =    0.0                 !
 ! A29   A(1,13,14)            109.8997         -DE/DX =    0.0                 !
 ! A30   A(1,13,15)            109.9888         -DE/DX =    0.0                 !
 ! A31   A(1,13,16)            112.0615         -DE/DX =    0.0                 !
 ! A32   A(14,13,15)           106.0286         -DE/DX =    0.0                 !
 ! A33   A(14,13,16)           103.0361         -DE/DX =    0.0                 !
 ! A34   A(15,13,16)           115.3413         -DE/DX =    0.0                 !
 ! A35   A(12,16,13)            80.0951         -DE/DX =    0.0                 !
 ! A36   A(12,16,28)           162.3841         -DE/DX =    0.0                 !
 ! A37   A(12,16,30)            91.1123         -DE/DX =    0.0                 !
 ! A38   A(12,16,33)            99.3675         -DE/DX =    0.0                 !
 ! A39   A(13,16,28)           102.4182         -DE/DX =    0.0                 !
 ! A40   A(13,16,30)           158.8228         -DE/DX =    0.0                 !
 ! A41   A(13,16,33)            97.9252         -DE/DX =    0.0                 !
 ! A42   A(28,16,30)            80.4259         -DE/DX =    0.0                 !
 ! A43   A(28,16,33)            97.5489         -DE/DX =    0.0                 !
 ! A44   A(30,16,33)           102.5216         -DE/DX =    0.0                 !
 ! A45   A(18,20,19)           107.987          -DE/DX =    0.0                 !
 ! A46   A(18,20,21)           112.7367         -DE/DX =    0.0                 !
 ! A47   A(18,20,27)           107.3055         -DE/DX =    0.0                 !
 ! A48   A(19,20,21)           111.2997         -DE/DX =    0.0                 !
 ! A49   A(19,20,27)           107.5693         -DE/DX =    0.0                 !
 ! A50   A(21,20,27)           109.7305         -DE/DX =    0.0                 !
 ! A51   A(17,21,20)           108.2234         -DE/DX =    0.0                 !
 ! A52   A(17,21,23)           107.0681         -DE/DX =    0.0                 !
 ! A53   A(17,21,26)           103.7161         -DE/DX =    0.0                 !
 ! A54   A(20,21,23)           111.7354         -DE/DX =    0.0                 !
 ! A55   A(20,21,26)           112.5713         -DE/DX =    0.0                 !
 ! A56   A(23,21,26)           112.9449         -DE/DX =    0.0                 !
 ! A57   A(21,23,22)           111.9425         -DE/DX =    0.0                 !
 ! A58   A(21,23,24)           111.255          -DE/DX =    0.0                 !
 ! A59   A(21,23,32)           109.2309         -DE/DX =    0.0                 !
 ! A60   A(22,23,24)           108.3868         -DE/DX =    0.0                 !
 ! A61   A(22,23,32)           108.0115         -DE/DX =    0.0                 !
 ! A62   A(24,23,32)           107.8786         -DE/DX =    0.0                 !
 ! A63   A(29,25,31)           110.6327         -DE/DX =    0.0                 !
 ! A64   A(21,26,28)           112.5288         -DE/DX =    0.0                 !
 ! A65   A(21,26,29)           115.261          -DE/DX =    0.0                 !
 ! A66   A(21,26,38)           108.5182         -DE/DX =    0.0                 !
 ! A67   A(28,26,29)           107.2556         -DE/DX =    0.0                 !
 ! A68   A(28,26,38)           107.7538         -DE/DX =    0.0                 !
 ! A69   A(29,26,38)           105.0383         -DE/DX =    0.0                 !
 ! A70   A(16,28,26)           112.9743         -DE/DX =    0.0                 !
 ! A71   A(16,28,39)           114.2593         -DE/DX =    0.0                 !
 ! A72   A(16,28,40)           103.4578         -DE/DX =    0.0                 !
 ! A73   A(26,28,39)           109.3631         -DE/DX =    0.0                 !
 ! A74   A(26,28,40)           110.2368         -DE/DX =    0.0                 !
 ! A75   A(39,28,40)           106.147          -DE/DX =    0.0                 !
 ! A76   A(25,29,26)           115.3866         -DE/DX =    0.0                 !
 ! A77   A(25,29,30)           122.1602         -DE/DX =    0.0                 !
 ! A78   A(26,29,30)           122.4246         -DE/DX =    0.0                 !
 ! A79   A(16,30,29)           115.6501         -DE/DX =    0.0                 !
 ! A80   A(11,36,37)           113.3689         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)           -69.9891         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)            57.2202         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,34)          174.7055         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)           170.1154         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)           -62.6754         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,34)           54.81           -DE/DX =    0.0                 !
 ! D7    D(35,1,2,3)            49.4207         -DE/DX =    0.0                 !
 ! D8    D(35,1,2,7)           176.6299         -DE/DX =    0.0                 !
 ! D9    D(35,1,2,34)          -65.8847         -DE/DX =    0.0                 !
 ! D10   D(2,1,11,12)         -104.0543         -DE/DX =    0.0                 !
 ! D11   D(2,1,11,36)           74.7782         -DE/DX =    0.0                 !
 ! D12   D(13,1,11,12)          18.4306         -DE/DX =    0.0                 !
 ! D13   D(13,1,11,36)        -162.7369         -DE/DX =    0.0                 !
 ! D14   D(35,1,11,12)         136.7738         -DE/DX =    0.0                 !
 ! D15   D(35,1,11,36)         -44.3937         -DE/DX =    0.0                 !
 ! D16   D(2,1,13,14)         -141.4839         -DE/DX =    0.0                 !
 ! D17   D(2,1,13,15)          -25.1151         -DE/DX =    0.0                 !
 ! D18   D(2,1,13,16)          104.5907         -DE/DX =    0.0                 !
 ! D19   D(11,1,13,14)          95.454          -DE/DX =    0.0                 !
 ! D20   D(11,1,13,15)        -148.1772         -DE/DX =    0.0                 !
 ! D21   D(11,1,13,16)         -18.4714         -DE/DX =    0.0                 !
 ! D22   D(35,1,13,14)         -21.9102         -DE/DX =    0.0                 !
 ! D23   D(35,1,13,15)          94.4586         -DE/DX =    0.0                 !
 ! D24   D(35,1,13,16)        -135.8357         -DE/DX =    0.0                 !
 ! D25   D(1,2,3,4)            -49.6895         -DE/DX =    0.0                 !
 ! D26   D(1,2,3,5)           -168.4555         -DE/DX =    0.0                 !
 ! D27   D(1,2,3,6)             73.4196         -DE/DX =    0.0                 !
 ! D28   D(7,2,3,4)           -178.1326         -DE/DX =    0.0                 !
 ! D29   D(7,2,3,5)             63.1014         -DE/DX =    0.0                 !
 ! D30   D(7,2,3,6)            -55.0234         -DE/DX =    0.0                 !
 ! D31   D(34,2,3,4)            63.5272         -DE/DX =    0.0                 !
 ! D32   D(34,2,3,5)           -55.2388         -DE/DX =    0.0                 !
 ! D33   D(34,2,3,6)          -173.3637         -DE/DX =    0.0                 !
 ! D34   D(1,2,7,8)             56.3482         -DE/DX =    0.0                 !
 ! D35   D(1,2,7,9)            -65.8765         -DE/DX =    0.0                 !
 ! D36   D(1,2,7,10)           175.3888         -DE/DX =    0.0                 !
 ! D37   D(3,2,7,8)           -175.736          -DE/DX =    0.0                 !
 ! D38   D(3,2,7,9)             62.0393         -DE/DX =    0.0                 !
 ! D39   D(3,2,7,10)           -56.6955         -DE/DX =    0.0                 !
 ! D40   D(34,2,7,8)           -58.2675         -DE/DX =    0.0                 !
 ! D41   D(34,2,7,9)           179.5078         -DE/DX =    0.0                 !
 ! D42   D(34,2,7,10)           60.7731         -DE/DX =    0.0                 !
 ! D43   D(1,11,12,16)          -8.616          -DE/DX =    0.0                 !
 ! D44   D(36,11,12,16)        172.5384         -DE/DX =    0.0                 !
 ! D45   D(1,11,36,37)           4.5821         -DE/DX =    0.0                 !
 ! D46   D(12,11,36,37)       -176.5532         -DE/DX =    0.0                 !
 ! D47   D(11,12,16,13)         -2.4766         -DE/DX =    0.0                 !
 ! D48   D(11,12,16,28)         97.3926         -DE/DX =    0.0                 !
 ! D49   D(11,12,16,30)        158.1479         -DE/DX =    0.0                 !
 ! D50   D(11,12,16,33)        -98.9679         -DE/DX =    0.0                 !
 ! D51   D(1,13,16,12)          12.4906         -DE/DX =    0.0                 !
 ! D52   D(1,13,16,28)        -149.7333         -DE/DX =    0.0                 !
 ! D53   D(1,13,16,30)         -54.1704         -DE/DX =    0.0                 !
 ! D54   D(1,13,16,33)         110.684          -DE/DX =    0.0                 !
 ! D55   D(14,13,16,12)       -105.5966         -DE/DX =    0.0                 !
 ! D56   D(14,13,16,28)         92.1795         -DE/DX =    0.0                 !
 ! D57   D(14,13,16,30)       -172.2576         -DE/DX =    0.0                 !
 ! D58   D(14,13,16,33)         -7.4032         -DE/DX =    0.0                 !
 ! D59   D(15,13,16,12)        139.3636         -DE/DX =    0.0                 !
 ! D60   D(15,13,16,28)        -22.8603         -DE/DX =    0.0                 !
 ! D61   D(15,13,16,30)         72.7026         -DE/DX =    0.0                 !
 ! D62   D(15,13,16,33)       -122.443          -DE/DX =    0.0                 !
 ! D63   D(12,16,28,26)         51.9745         -DE/DX =    0.0                 !
 ! D64   D(12,16,28,39)        -73.9031         -DE/DX =    0.0                 !
 ! D65   D(12,16,28,40)        171.1679         -DE/DX =    0.0                 !
 ! D66   D(13,16,28,26)        148.375          -DE/DX =    0.0                 !
 ! D67   D(13,16,28,39)         22.4974         -DE/DX =    0.0                 !
 ! D68   D(13,16,28,40)        -92.4316         -DE/DX =    0.0                 !
 ! D69   D(30,16,28,26)        -10.2401         -DE/DX =    0.0                 !
 ! D70   D(30,16,28,39)       -136.1177         -DE/DX =    0.0                 !
 ! D71   D(30,16,28,40)        108.9533         -DE/DX =    0.0                 !
 ! D72   D(33,16,28,26)       -111.7442         -DE/DX =    0.0                 !
 ! D73   D(33,16,28,39)        122.3782         -DE/DX =    0.0                 !
 ! D74   D(33,16,28,40)          7.4492         -DE/DX =    0.0                 !
 ! D75   D(12,16,30,29)       -157.0589         -DE/DX =    0.0                 !
 ! D76   D(13,16,30,29)        -92.2812         -DE/DX =    0.0                 !
 ! D77   D(28,16,30,29)          7.4083         -DE/DX =    0.0                 !
 ! D78   D(33,16,30,29)        103.0907         -DE/DX =    0.0                 !
 ! D79   D(18,20,21,17)        -62.1786         -DE/DX =    0.0                 !
 ! D80   D(18,20,21,23)       -179.8184         -DE/DX =    0.0                 !
 ! D81   D(18,20,21,26)         51.8501         -DE/DX =    0.0                 !
 ! D82   D(19,20,21,17)        176.3045         -DE/DX =    0.0                 !
 ! D83   D(19,20,21,23)         58.6646         -DE/DX =    0.0                 !
 ! D84   D(19,20,21,26)        -69.6668         -DE/DX =    0.0                 !
 ! D85   D(27,20,21,17)         57.3556         -DE/DX =    0.0                 !
 ! D86   D(27,20,21,23)        -60.2842         -DE/DX =    0.0                 !
 ! D87   D(27,20,21,26)        171.3843         -DE/DX =    0.0                 !
 ! D88   D(17,21,23,22)       -177.1645         -DE/DX =    0.0                 !
 ! D89   D(17,21,23,24)         61.3965         -DE/DX =    0.0                 !
 ! D90   D(17,21,23,32)        -57.5877         -DE/DX =    0.0                 !
 ! D91   D(20,21,23,22)        -58.8331         -DE/DX =    0.0                 !
 ! D92   D(20,21,23,24)        179.728          -DE/DX =    0.0                 !
 ! D93   D(20,21,23,32)         60.7438         -DE/DX =    0.0                 !
 ! D94   D(26,21,23,22)         69.2995         -DE/DX =    0.0                 !
 ! D95   D(26,21,23,24)        -52.1395         -DE/DX =    0.0                 !
 ! D96   D(26,21,23,32)       -171.1237         -DE/DX =    0.0                 !
 ! D97   D(17,21,26,28)         43.7999         -DE/DX =    0.0                 !
 ! D98   D(17,21,26,29)        167.2239         -DE/DX =    0.0                 !
 ! D99   D(17,21,26,38)        -75.3492         -DE/DX =    0.0                 !
 ! D100  D(20,21,26,28)        -72.9476         -DE/DX =    0.0                 !
 ! D101  D(20,21,26,29)         50.4764         -DE/DX =    0.0                 !
 ! D102  D(20,21,26,38)        167.9033         -DE/DX =    0.0                 !
 ! D103  D(23,21,26,28)        159.3568         -DE/DX =    0.0                 !
 ! D104  D(23,21,26,29)        -77.2192         -DE/DX =    0.0                 !
 ! D105  D(23,21,26,38)         40.2077         -DE/DX =    0.0                 !
 ! D106  D(31,25,29,26)        177.9894         -DE/DX =    0.0                 !
 ! D107  D(31,25,29,30)         -0.1088         -DE/DX =    0.0                 !
 ! D108  D(21,26,28,16)        138.8199         -DE/DX =    0.0                 !
 ! D109  D(21,26,28,39)        -92.7172         -DE/DX =    0.0                 !
 ! D110  D(21,26,28,40)         23.6248         -DE/DX =    0.0                 !
 ! D111  D(29,26,28,16)         11.0409         -DE/DX =    0.0                 !
 ! D112  D(29,26,28,39)        139.5038         -DE/DX =    0.0                 !
 ! D113  D(29,26,28,40)       -104.1542         -DE/DX =    0.0                 !
 ! D114  D(38,26,28,16)       -101.5862         -DE/DX =    0.0                 !
 ! D115  D(38,26,28,39)         26.8768         -DE/DX =    0.0                 !
 ! D116  D(38,26,28,40)        143.2187         -DE/DX =    0.0                 !
 ! D117  D(21,26,29,25)         50.1357         -DE/DX =    0.0                 !
 ! D118  D(21,26,29,30)       -131.7717         -DE/DX =    0.0                 !
 ! D119  D(28,26,29,25)        176.3067         -DE/DX =    0.0                 !
 ! D120  D(28,26,29,30)         -5.6007         -DE/DX =    0.0                 !
 ! D121  D(38,26,29,25)        -69.2324         -DE/DX =    0.0                 !
 ! D122  D(38,26,29,30)        108.8603         -DE/DX =    0.0                 !
 ! D123  D(25,29,30,16)        175.0207         -DE/DX =    0.0                 !
 ! D124  D(26,29,30,16)         -2.9437         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom    5       0.206 Angstoms.
 Leave Link  103 at Tue Aug  3 17:10:46 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.023509    0.274165   -0.669482
      2          6           0        3.525018   -1.182282   -0.831422
      3          6           0        4.951499   -1.367411   -0.325433
      4          1           0        5.625421   -0.615411   -0.726197
      5          1           0        5.319969   -2.335825   -0.644929
      6          1           0        5.008522   -1.353883    0.759473
      7          6           0        2.587039   -2.218528   -0.222090
      8          1           0        1.579322   -2.158315   -0.619791
      9          1           0        2.532728   -2.125119    0.859364
     10          1           0        2.959589   -3.212578   -0.444113
     11          6           0        2.795821    0.646232    0.780006
     12          8           0        1.678288    0.712560    1.248939
     13          7           0        1.745130    0.483795   -1.371159
     14          1           0        1.735090    1.397171   -1.801664
     15          1           0        1.652489   -0.180097   -2.124458
     16         29           0        0.147024    0.566995   -0.064178
     17          1           0       -3.787469   -0.631196   -1.932538
     18          1           0       -3.596471    1.576867   -0.742004
     19          1           0       -4.426733    0.874377    0.639219
     20          6           0       -4.294473    0.802071   -0.436928
     21          6           0       -3.840183   -0.595450   -0.846769
     22          1           0       -4.988218   -1.663341    0.660936
     23          6           0       -4.837251   -1.663356   -0.411831
     24          1           0       -4.508712   -2.654139   -0.711515
     25          8           0       -2.939505   -1.135023    1.900498
     26          6           0       -2.395069   -0.903601   -0.399798
     27          1           0       -5.249018    1.027260   -0.899954
     28          7           0       -1.388796   -0.176255   -1.198290
     29          6           0       -2.097651   -0.627401    1.054774
     30          8           0       -1.117283   -0.003024    1.412783
     31          1           0       -2.669028   -0.944880    2.803386
     32          1           0       -5.794805   -1.472444   -0.885447
     33         17           0       -0.376975    2.928676   -0.324889
     34          1           0        3.547044   -1.327772   -1.909041
     35          1           0        3.780731    0.936024   -1.077429
     36          8           0        3.813188    0.880466    1.555521
     37          1           0        4.653159    0.859028    1.096831
     38          1           0       -2.213722   -1.967162   -0.527590
     39          1           0       -1.092492   -0.754004   -1.968762
     40          1           0       -1.799379    0.650375   -1.608686
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548862   0.000000
     3  C    2.555443   1.524843   0.000000
     4  H    2.750365   2.178097   1.086410   0.000000
     5  H    3.476547   2.141796   1.084284   1.749208   0.000000
     6  H    2.938152   2.182013   1.086489   1.770063   1.741710
     7  C    2.569861   1.524760   2.515104   3.472157   2.767933
     8  H    2.829330   2.187044   3.476170   4.331605   3.744941
     9  H    2.887006   2.175393   2.797913   3.789192   3.174273
    10  H    3.494604   2.142853   2.717798   3.732493   2.525948
    11  C    1.513701   2.543991   3.150191   3.444855   4.158656
    12  O    2.383726   3.365819   4.185552   4.609179   5.112849
    13  N    1.473278   2.497024   3.847247   4.084225   4.610547
    14  H    2.050122   3.286151   4.490819   4.510188   5.303268
    15  H    2.050123   2.486500   3.940770   4.234244   4.504062
    16  Cu   2.954033   3.880654   5.185862   5.643508   5.960117
    17  H    6.986015   7.415431   8.915961   9.489889   9.354631
    18  H    6.747328   7.637834   9.050420   9.478905   9.737632
    19  H    7.588087   8.344039   9.690584  10.253275  10.341791
    20  C    7.340683   8.076987   9.497741  10.024831  10.115688
    21  C    6.920833   7.388558   8.840893   9.466393   9.326201
    22  H    8.349354   8.656427   9.992921  10.755074  10.412311
    23  C    8.100119   8.386598   9.793603  10.519721  10.182125
    24  H    8.081528   8.168327   9.555120  10.337180   9.834060
    25  O    6.644407   7.018239   8.202239   8.973711   8.725826
    26  C    5.551653   5.942339   7.361570   8.032300   7.850679
    27  H    8.309932   9.048231  10.493573  10.999181  11.094091
    28  N    4.466649   5.029140   6.509998   7.043790   7.069475
    29  C    5.478336   5.956512   7.221019   7.925771   7.799282
    30  O    4.643148   5.289430   6.458565   7.100304   7.149430
    31  H    6.778781   7.185707   8.248665   9.020221   8.811905
    32  H    8.992216   9.324495  10.761398  11.453446  11.150851
    33  Cl   4.327639   5.690527   6.844633   6.982146   7.763540
    34  H    2.092079   1.087619   2.117045   2.495242   2.399461
    35  H    1.085293   2.147820   2.691098   2.435816   3.641607
    36  O    2.437588   3.167881   3.144312   3.275374   4.178145
    37  H    2.473396   3.026187   2.658736   2.538247   3.699385
    38  H    5.698445   5.800129   7.193119   7.957314   7.543619
    39  H    4.436972   4.774763   6.293379   6.833267   6.736048
    40  H    4.927868   5.684362   7.161882   7.583446   7.780188
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.752210   0.000000
     8  H    3.782711   1.085029   0.000000
     9  H    2.595061   1.086839   1.760109   0.000000
    10  H    3.016868   1.084538   1.745701   1.750380   0.000000
    11  C    2.982772   3.042143   3.362259   2.784942   4.051629
    12  O    3.949713   3.403092   3.426933   2.989023   4.462608
    13  N    4.308873   3.054786   2.751870   3.521644   3.999687
    14  H    4.984284   4.036601   3.750009   4.485958   4.959045
    15  H    4.577968   2.940678   2.486507   3.668940   3.705132
    16  Cu   5.291724   3.706447   3.128498   3.713757   4.726526
    17  H    9.227061   6.788196   5.732175   7.069046   7.375753
    18  H    9.213558   7.274004   6.383992   7.337313   8.124620
    19  H    9.695548   7.713684   6.845073   7.581526   8.510850
    20  C    9.624200   7.518336   6.580181   7.540522   8.290891
    21  C    9.025232   6.658363   5.644917   6.772353   7.297150
    22  H   10.002014   7.646730   6.709533   7.537721   8.172448
    23  C    9.920029   7.447436   6.438993   7.493046   7.949330
    24  H    9.717625   7.125938   6.108880   7.233906   7.493924
    25  O    8.032495   6.018476   5.274351   5.657701   6.679278
    26  C    7.507318   5.155775   4.173545   5.230753   5.831441
    27  H   10.660238   8.508727   7.540066   8.578360   9.250149
    28  N    6.793035   4.575053   3.615652   4.838425   5.356911
    29  C    7.149314   5.109638   4.320648   4.870499   5.874137
    30  O    6.306911   4.615547   4.006035   4.258185   5.510915
    31  H    7.955479   6.196929   5.589189   5.677187   6.882589
    32  H   10.928481   8.441090   7.410717   8.533355   8.936569
    33  Cl   6.965611   5.940510   5.458162   5.950602   6.990127
    34  H    3.042626   2.135616   2.494774   3.054286   2.458375
    35  H    3.182037   3.479612   3.824992   3.831354   4.276244
    36  O    2.656094   3.777183   4.353887   3.340323   4.634671
    37  H    2.266511   3.934432   4.636769   3.668481   4.671259
    38  H    7.361621   4.817035   3.798977   4.947462   5.321765
    39  H    6.710104   4.328353   3.306115   4.797965   4.978805
    40  H    7.481494   5.421616   4.503584   5.706293   6.239104
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.213745   0.000000
    13  N    2.399551   2.630915   0.000000
    14  H    2.890342   3.126994   1.009798   0.000000
    15  H    3.228922   3.489600   1.008362   1.612078   0.000000
    16  Cu   2.781195   2.022432   2.066171   2.495997   2.658820
    17  H    7.233907   6.465444   5.671683   5.884730   5.462002
    18  H    6.636564   5.703855   5.488474   5.438815   5.705233
    19  H    7.227528   6.137526   6.502774   6.648255   6.760679
    20  C    7.195657   6.206773   6.119713   6.210658   6.259294
    21  C    6.944401   6.046189   5.712746   5.997168   5.654596
    22  H    8.120318   7.101616   7.353745   7.786783   7.352375
    23  C    8.063402   7.131296   6.989871   7.382014   6.873854
    24  H    8.153115   7.311430   7.027965   7.522407   6.788055
    25  O    6.109201   5.016184   5.938865   6.478414   6.180499
    26  C    5.544299   4.682152   4.473215   4.931226   4.458771
    27  H    8.227203   7.259775   7.031038   7.051785   7.112519
    28  N    4.701186   4.023173   3.207342   3.549421   3.179185
    29  C    5.063962   4.011348   4.678341   5.191149   4.936714
    30  O    4.016755   2.890350   4.022529   4.519873   4.496117
    31  H    6.040718   4.905361   6.241212   6.788810   6.598791
    32  H    9.003409   8.073225   7.804704   8.110084   7.659471
    33  Cl   4.061647   3.407669   3.402271   2.997864   4.125729
    34  H    3.419356   4.198576   2.611127   3.274144   2.225510
    35  H    2.122284   3.143595   2.105816   2.218517   2.621337
    36  O    1.300510   2.163327   3.605506   3.981980   4.397233
    37  H    1.896145   2.982356   3.832546   4.148011   4.523329
    38  H    5.799582   5.048238   4.731945   5.341827   4.548756
    39  H    4.963402   4.492397   3.152994   3.556781   2.808653
    40  H    5.178969   4.501561   3.556362   3.617653   3.587631
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.517374   0.000000
    18  H    3.936121   2.515828   0.000000
    19  H    4.637727   3.047842   1.758012   0.000000
    20  C    4.463306   2.132640   1.086548   1.086653   0.000000
    21  C    4.226292   1.087635   2.188454   2.170851   1.525586
    22  H    5.645432   3.038623   3.795280   2.599182   2.786546
    23  C    5.471593   2.116589   3.485340   2.777286   2.524593
    24  H    5.698301   2.470504   4.328340   3.779104   3.473712
    25  O    4.035280   3.957910   3.843016   2.800064   3.324430
    26  C    2.955932   2.088606   2.777264   2.892823   2.553122
    27  H    5.479748   2.439842   1.748693   1.751736   1.084555
    28  N    2.048749   2.549455   2.855777   3.702611   3.159074
    29  C    2.777986   3.432132   3.214602   2.802257   3.015723
    30  O    2.026033   4.326160   3.644933   3.510085   3.763528
    31  H    4.294047   4.876298   4.448500   3.329090   4.024120
    32  H    6.335545   2.415264   3.761854   3.115091   2.761446
    33  Cl   2.433121   5.185430   3.516607   4.642219   4.458900
    34  H    4.307411   7.367553   7.799276   8.655877   8.257888
    35  H    3.790341   7.775926   7.412577   8.385294   8.101672
    36  O    4.020254   8.498333   7.788879   8.290715   8.349261
    37  H    4.662453   9.090766   8.482511   9.091429   9.078313
    38  H    3.494256   2.497070   3.810263   3.785921   3.465024
    39  H    2.628475   2.698017   3.634255   4.535456   3.875638
    40  H    2.486150   2.387427   2.199787   3.465003   2.760710
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.175212   0.000000
    23  C    1.524382   1.083337   0.000000
    24  H    2.168738   1.759325   1.086001   0.000000
    25  O    2.941060   2.452113   3.037670   3.404811   0.000000
    26  C    1.543728   2.902892   2.557660   2.762071   2.375148
    27  H    2.149612   3.121494   2.765363   3.759821   4.225145
    28  N    2.511690   4.315551   3.836903   4.013818   3.595333
    29  C    2.579399   3.095748   3.275597   3.611185   1.296784
    30  O    3.587579   4.278558   4.463639   4.800296   2.199950
    31  H    3.849329   3.238042   3.943985   4.319784   0.961519
    32  H    2.142700   1.754515   1.085205   1.755189   4.003508
    33  Cl   4.968463   6.581947   6.402216   6.956188   5.294578
    34  H    7.499055   8.920093   8.523535   8.251577   7.524962
    35  H    7.776692   9.309837   9.026040   9.040909   7.636678
    36  O    8.156189   9.205215   9.228846   9.321315   7.055499
    37  H    8.833455   9.975394   9.935107   9.977592   7.891176
    38  H    2.151474   3.033599   2.643596   2.402654   2.667363
    39  H    2.972173   4.787367   4.156221   4.106306   4.304394
    40  H    2.509478   4.546774   4.001810   4.366373   4.099013
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.481868   0.000000
    28  N    1.476214   4.054475   0.000000
    29  C    1.510140   4.060785   2.404642   0.000000
    30  O    2.393580   4.845768   2.630861   1.216199   0.000000
    31  H    3.215143   4.925486   4.271204   1.866791   2.286652
    32  H    3.481040   2.558635   4.603357   4.259988   5.414819
    33  Cl   4.331820   5.261453   3.380415   4.184481   3.487467
    34  H    6.145440   9.161612   5.117975   6.413836   5.877535
    35  H    6.479499   9.031953   5.289213   6.445616   5.574362
    36  O    6.748972   9.390127   5.980031   6.120656   5.011036
    37  H    7.417835  10.102898   6.545579   6.912646   5.843027
    38  H    1.086452   4.279981   2.082712   2.076609   2.970701
    39  H    2.044685   4.646715   1.007581   3.188753   3.464020
    40  H    2.056964   3.541801   1.010109   2.969124   3.165669
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.863773   0.000000
    33  Cl   5.481245   7.002640   0.000000
    34  H    7.809809   9.398873   6.002066   0.000000
    35  H    7.758731   9.875650   4.671562   2.423007   0.000000
    36  O    6.848955  10.188623   5.028774   4.117079   2.633736
    37  H    7.731806  10.886925   5.622008   3.878254   2.344027
    38  H    3.513938   3.632762   5.232968   5.958494   6.683134
    39  H    5.029443   4.878676   4.095902   4.675261   5.234402
    40  H    4.771531   4.581797   2.976914   5.708547   5.612615
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.957291   0.000000
    38  H    6.983694   7.601325   0.000000
    39  H    6.257616   6.709116   2.192233   0.000000
    40  H    6.447174   6.999900   2.862158   1.612956   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.88D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.983607    0.135135   -0.679051
      2          6           0        3.457668   -1.329970   -0.845500
      3          6           0        4.884224   -1.541071   -0.350002
      4          1           0        5.568629   -0.801010   -0.755202
      5          1           0        5.232901   -2.515716   -0.672744
      6          1           0        4.949351   -1.529360    0.734470
      7          6           0        2.505661   -2.349638   -0.229989
      8          1           0        1.496329   -2.271037   -0.620321
      9          1           0        2.460884   -2.256055    0.851887
     10          1           0        2.858663   -3.350060   -0.455307
     11          6           0        2.773164    0.510178    0.772275
     12          8           0        1.660435    0.596235    1.249356
     13          7           0        1.704145    0.368213   -1.371295
     14          1           0        1.707401    1.281935   -1.801169
     15          1           0        1.594124   -0.293359   -2.124297
     16         29           0        0.117317    0.479165   -0.052686
     17          1           0       -3.851527   -0.646772   -1.893123
     18          1           0       -3.612241    1.556634   -0.702689
     19          1           0       -4.444954    0.868171    0.684111
     20          6           0       -4.321825    0.794283   -0.393012
     21          6           0       -3.895713   -0.610876   -0.806978
     22          1           0       -5.051788   -1.659063    0.708390
     23          6           0       -4.908632   -1.661010   -0.365444
     24          1           0       -4.600138   -2.657317   -0.668100
     25          8           0       -2.984972   -1.168547    1.933349
     26          6           0       -2.453166   -0.945270   -0.370704
     27          1           0       -5.275502    1.036926   -0.848955
     28          7           0       -1.439802   -0.235542   -1.176052
     29          6           0       -2.140288   -0.675518    1.081833
     30          8           0       -1.146284   -0.069119    1.433083
     31          1           0       -2.704578   -0.983952    2.834361
     32          1           0       -5.866011   -1.452577   -0.831976
     33         17           0       -0.366027    2.850069   -0.308172
     34          1           0        3.469257   -1.475048   -1.923338
     35          1           0        3.749623    0.783577   -1.092093
     36          8           0        3.800176    0.725528    1.540518
     37          1           0        4.636276    0.689334    1.075723
     38          1           0       -2.291897   -2.011824   -0.500446
     39          1           0       -1.159527   -0.817961   -1.949002
     40          1           0       -1.838427    0.598631   -1.582959
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5820792      0.1898020      0.1716249
 Leave Link  202 at Tue Aug  3 17:10:46 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.38916-102.73203 -39.76418 -34.84432 -34.84120
 Alpha  occ. eigenvalues --  -34.80606 -19.77815 -19.77477 -19.73692 -19.73581
 Alpha  occ. eigenvalues --  -14.86146 -14.86004 -10.78494 -10.78303 -10.67465
 Alpha  occ. eigenvalues --  -10.66962 -10.62274 -10.61318 -10.58540 -10.58368
 Alpha  occ. eigenvalues --  -10.57916 -10.57379  -9.80842  -7.45767  -7.45632
 Alpha  occ. eigenvalues --   -7.45631  -4.79338  -3.24620  -3.24031  -3.17081
 Alpha  occ. eigenvalues --   -1.32458  -1.32290  -1.23189  -1.22661  -1.09094
 Alpha  occ. eigenvalues --   -1.08801  -0.94809  -0.94168  -0.86211  -0.85398
 Alpha  occ. eigenvalues --   -0.84598  -0.81108  -0.80352  -0.78029  -0.76057
 Alpha  occ. eigenvalues --   -0.72200  -0.70200  -0.68120  -0.66264  -0.65845
 Alpha  occ. eigenvalues --   -0.64202  -0.62555  -0.61427  -0.60135  -0.59761
 Alpha  occ. eigenvalues --   -0.59599  -0.59050  -0.58164  -0.56761  -0.55570
 Alpha  occ. eigenvalues --   -0.55228  -0.54928  -0.54186  -0.53529  -0.52658
 Alpha  occ. eigenvalues --   -0.52322  -0.51469  -0.50466  -0.48491  -0.48316
 Alpha  occ. eigenvalues --   -0.47285  -0.46403  -0.45565  -0.45135  -0.44992
 Alpha  occ. eigenvalues --   -0.44184  -0.43757  -0.42919  -0.42535  -0.41953
 Alpha  occ. eigenvalues --   -0.41471  -0.40792  -0.40292  -0.38369  -0.34180
 Alpha  occ. eigenvalues --   -0.33167  -0.33152
 Alpha virt. eigenvalues --   -0.00496  -0.00378   0.00678   0.01425   0.01623
 Alpha virt. eigenvalues --    0.02123   0.02517   0.03253   0.03430   0.04236
 Alpha virt. eigenvalues --    0.04346   0.04830   0.05166   0.05261   0.05878
 Alpha virt. eigenvalues --    0.06515   0.06609   0.06918   0.07317   0.07695
 Alpha virt. eigenvalues --    0.08195   0.08579   0.09215   0.09582   0.09661
 Alpha virt. eigenvalues --    0.09975   0.10156   0.10759   0.10785   0.11083
 Alpha virt. eigenvalues --    0.11527   0.11784   0.12381   0.12594   0.12898
 Alpha virt. eigenvalues --    0.13195   0.13553   0.13918   0.14192   0.14245
 Alpha virt. eigenvalues --    0.14509   0.15023   0.15116   0.15258   0.15334
 Alpha virt. eigenvalues --    0.15735   0.15780   0.16063   0.16416   0.16701
 Alpha virt. eigenvalues --    0.16860   0.16982   0.17276   0.17440   0.17852
 Alpha virt. eigenvalues --    0.18527   0.18691   0.18984   0.19010   0.19046
 Alpha virt. eigenvalues --    0.19764   0.20194   0.20330   0.20677   0.20775
 Alpha virt. eigenvalues --    0.20988   0.21221   0.21930   0.22213   0.22493
 Alpha virt. eigenvalues --    0.22989   0.23357   0.23591   0.23974   0.24302
 Alpha virt. eigenvalues --    0.24671   0.25005   0.25393   0.25994   0.26029
 Alpha virt. eigenvalues --    0.26593   0.26684   0.26969   0.27632   0.27779
 Alpha virt. eigenvalues --    0.28153   0.28511   0.28929   0.29106   0.29534
 Alpha virt. eigenvalues --    0.29688   0.30511   0.30571   0.30772   0.31524
 Alpha virt. eigenvalues --    0.31813   0.31880   0.32578   0.32960   0.33601
 Alpha virt. eigenvalues --    0.33843   0.34088   0.34308   0.34584   0.35111
 Alpha virt. eigenvalues --    0.35548   0.35832   0.36301   0.36521   0.37065
 Alpha virt. eigenvalues --    0.37710   0.37856   0.38354   0.38718   0.38975
 Alpha virt. eigenvalues --    0.39415   0.40091   0.40392   0.41409   0.42416
 Alpha virt. eigenvalues --    0.42718   0.43259   0.43845   0.44189   0.44932
 Alpha virt. eigenvalues --    0.45183   0.46333   0.46665   0.47374   0.47878
 Alpha virt. eigenvalues --    0.48169   0.48874   0.49456   0.50018   0.50814
 Alpha virt. eigenvalues --    0.51093   0.51596   0.52729   0.53123   0.53499
 Alpha virt. eigenvalues --    0.54193   0.54921   0.55485   0.57201   0.57881
 Alpha virt. eigenvalues --    0.58098   0.59414   0.59951   0.60419   0.61681
 Alpha virt. eigenvalues --    0.62038   0.62458   0.62685   0.63472   0.63962
 Alpha virt. eigenvalues --    0.64396   0.64949   0.65757   0.67510   0.68512
 Alpha virt. eigenvalues --    0.68837   0.69327   0.70690   0.71389   0.71501
 Alpha virt. eigenvalues --    0.71994   0.72279   0.73264   0.73378   0.74183
 Alpha virt. eigenvalues --    0.75129   0.75369   0.75553   0.76315   0.76663
 Alpha virt. eigenvalues --    0.76792   0.77367   0.77728   0.79053   0.80326
 Alpha virt. eigenvalues --    0.80639   0.81101   0.81532   0.81813   0.82439
 Alpha virt. eigenvalues --    0.82767   0.83830   0.83959   0.84533   0.85018
 Alpha virt. eigenvalues --    0.86037   0.86112   0.87622   0.88582   0.88984
 Alpha virt. eigenvalues --    0.89868   0.91524   0.94030   0.94529   0.96238
 Alpha virt. eigenvalues --    0.97725   0.98701   0.99364   1.00326   1.00978
 Alpha virt. eigenvalues --    1.03539   1.05851   1.06091   1.06696   1.07716
 Alpha virt. eigenvalues --    1.08353   1.09717   1.10383   1.11787   1.12497
 Alpha virt. eigenvalues --    1.14249   1.14685   1.16641   1.17335   1.18337
 Alpha virt. eigenvalues --    1.20318   1.20626   1.21579   1.22492   1.22881
 Alpha virt. eigenvalues --    1.25502   1.25798   1.26757   1.27889   1.29361
 Alpha virt. eigenvalues --    1.30480   1.30694   1.31856   1.32812   1.33317
 Alpha virt. eigenvalues --    1.34708   1.35825   1.37452   1.38073   1.39695
 Alpha virt. eigenvalues --    1.41620   1.43351   1.46219   1.47166   1.47917
 Alpha virt. eigenvalues --    1.51252   1.51556   1.52065   1.53828   1.54793
 Alpha virt. eigenvalues --    1.55510   1.56496   1.57373   1.59053   1.59320
 Alpha virt. eigenvalues --    1.59428   1.60190   1.61679   1.62752   1.63421
 Alpha virt. eigenvalues --    1.64082   1.65768   1.66081   1.66868   1.67341
 Alpha virt. eigenvalues --    1.67657   1.68639   1.69029   1.69586   1.70769
 Alpha virt. eigenvalues --    1.71637   1.72447   1.73108   1.73232   1.74629
 Alpha virt. eigenvalues --    1.75764   1.76230   1.76525   1.77737   1.78190
 Alpha virt. eigenvalues --    1.78860   1.79848   1.80544   1.81776   1.82771
 Alpha virt. eigenvalues --    1.83626   1.84923   1.85875   1.87465   1.87791
 Alpha virt. eigenvalues --    1.88797   1.89985   1.90897   1.91319   1.92602
 Alpha virt. eigenvalues --    1.93241   1.93619   1.94520   1.95854   1.96680
 Alpha virt. eigenvalues --    1.97316   1.99520   2.00592   2.01595   2.02664
 Alpha virt. eigenvalues --    2.03599   2.05003   2.05918   2.06794   2.08392
 Alpha virt. eigenvalues --    2.09520   2.11028   2.11745   2.12736   2.15090
 Alpha virt. eigenvalues --    2.15743   2.16872   2.17776   2.18981   2.20317
 Alpha virt. eigenvalues --    2.21359   2.21711   2.23574   2.25133   2.25718
 Alpha virt. eigenvalues --    2.27610   2.28037   2.28817   2.29357   2.32206
 Alpha virt. eigenvalues --    2.33322   2.33713   2.35054   2.36619   2.39239
 Alpha virt. eigenvalues --    2.40327   2.42767   2.45010   2.47868   2.48470
 Alpha virt. eigenvalues --    2.49584   2.50230   2.52917   2.53235   2.55214
 Alpha virt. eigenvalues --    2.58367   2.59118   2.60373   2.61181   2.63659
 Alpha virt. eigenvalues --    2.63827   2.64272   2.64772   2.65062   2.65147
 Alpha virt. eigenvalues --    2.66286   2.67152   2.67363   2.67973   2.70344
 Alpha virt. eigenvalues --    2.70937   2.72108   2.72804   2.73756   2.74365
 Alpha virt. eigenvalues --    2.75207   2.76293   2.77029   2.77418   2.78423
 Alpha virt. eigenvalues --    2.80635   2.82460   2.83066   2.84891   2.85422
 Alpha virt. eigenvalues --    2.86818   2.87895   2.88218   2.88821   2.89559
 Alpha virt. eigenvalues --    2.90863   2.93559   2.95096   2.96165   2.96618
 Alpha virt. eigenvalues --    2.97656   2.98522   3.00392   3.02449   3.04198
 Alpha virt. eigenvalues --    3.06419   3.06822   3.08125   3.09047   3.10910
 Alpha virt. eigenvalues --    3.12386   3.13207   3.14694   3.15361   3.16240
 Alpha virt. eigenvalues --    3.17213   3.17783   3.19573   3.21801   3.24966
 Alpha virt. eigenvalues --    3.26206   3.30476   3.31964   3.32924   3.33601
 Alpha virt. eigenvalues --    3.34613   3.36146   3.39717   3.40753   3.43243
 Alpha virt. eigenvalues --    3.46380   3.48148   3.48689   3.59071   3.59885
 Alpha virt. eigenvalues --    3.65704   3.71286   3.72227   3.74737   3.79101
 Alpha virt. eigenvalues --    3.83482   3.93269   3.94810   3.94986   3.95206
 Alpha virt. eigenvalues --    3.98040   3.98543   3.98900   3.99565   4.00027
 Alpha virt. eigenvalues --    4.01874   4.02755   4.03449   4.03664   4.05296
 Alpha virt. eigenvalues --    4.07117   4.09270   4.11227   4.13337   4.13921
 Alpha virt. eigenvalues --    4.22148   4.23769   4.25732   4.29120   4.37871
 Alpha virt. eigenvalues --    4.40354   4.42381   4.45729   4.47182   4.47950
 Alpha virt. eigenvalues --    4.52688   4.89652   4.90561   4.98277   4.98851
 Alpha virt. eigenvalues --    5.18776   5.19657   5.27796   5.28526   5.45279
 Alpha virt. eigenvalues --    5.47140   5.58623   5.61171   5.83641   5.84879
 Alpha virt. eigenvalues --    6.12503   6.14122   7.61354   7.64122   7.68463
 Alpha virt. eigenvalues --    7.75313   7.78647  10.07211  10.14632  10.18125
 Alpha virt. eigenvalues --   10.30523  24.20023  24.20617  24.23874  24.24786
 Alpha virt. eigenvalues --   24.28149  24.29313  24.40715  24.41984  24.42582
 Alpha virt. eigenvalues --   24.43412  26.31342  26.50542  26.76310  33.01009
 Alpha virt. eigenvalues --   36.10591  36.10939  43.72998  43.75690  43.85278
 Alpha virt. eigenvalues --   50.48937  50.50171  50.60442  50.62010 185.53862
 Alpha virt. eigenvalues --  217.11836 982.33085
  Beta  occ. eigenvalues -- -325.38914-102.73205 -39.73387 -34.80696 -34.80585
  Beta  occ. eigenvalues --  -34.79832 -19.77812 -19.77472 -19.73530 -19.73418
  Beta  occ. eigenvalues --  -14.85945 -14.85788 -10.78496 -10.78307 -10.67467
  Beta  occ. eigenvalues --  -10.66965 -10.62274 -10.61314 -10.58539 -10.58368
  Beta  occ. eigenvalues --  -10.57916 -10.57377  -9.80844  -7.45771  -7.45634
  Beta  occ. eigenvalues --   -7.45634  -4.72589  -3.15031  -3.13972  -3.13865
  Beta  occ. eigenvalues --   -1.32354  -1.32189  -1.22967  -1.22432  -1.08783
  Beta  occ. eigenvalues --   -1.08451  -0.94752  -0.94089  -0.86174  -0.85347
  Beta  occ. eigenvalues --   -0.84595  -0.81104  -0.80348  -0.77770  -0.75886
  Beta  occ. eigenvalues --   -0.72136  -0.70115  -0.66820  -0.65703  -0.64726
  Beta  occ. eigenvalues --   -0.62797  -0.62390  -0.59937  -0.59797  -0.59462
  Beta  occ. eigenvalues --   -0.58977  -0.57706  -0.55491  -0.54625  -0.53976
  Beta  occ. eigenvalues --   -0.53558  -0.52514  -0.52306  -0.52256  -0.51538
  Beta  occ. eigenvalues --   -0.50578  -0.50416  -0.48432  -0.48090  -0.47153
  Beta  occ. eigenvalues --   -0.46354  -0.45548  -0.45388  -0.44755  -0.44498
  Beta  occ. eigenvalues --   -0.43800  -0.43363  -0.42696  -0.41831  -0.41459
  Beta  occ. eigenvalues --   -0.41120  -0.40559  -0.39912  -0.33820  -0.33129
  Beta  occ. eigenvalues --   -0.33119
  Beta virt. eigenvalues --   -0.04055  -0.00474  -0.00314   0.00727   0.01438
  Beta virt. eigenvalues --    0.01636   0.02139   0.02529   0.03284   0.03438
  Beta virt. eigenvalues --    0.04244   0.04356   0.04833   0.05174   0.05269
  Beta virt. eigenvalues --    0.05896   0.06532   0.06647   0.06924   0.07325
  Beta virt. eigenvalues --    0.07702   0.08197   0.08593   0.09238   0.09602
  Beta virt. eigenvalues --    0.09668   0.09998   0.10171   0.10766   0.10864
  Beta virt. eigenvalues --    0.11096   0.11540   0.11803   0.12391   0.12603
  Beta virt. eigenvalues --    0.12905   0.13207   0.13604   0.13927   0.14204
  Beta virt. eigenvalues --    0.14269   0.14527   0.15030   0.15130   0.15285
  Beta virt. eigenvalues --    0.15378   0.15747   0.15789   0.16069   0.16447
  Beta virt. eigenvalues --    0.16736   0.16884   0.17001   0.17285   0.17455
  Beta virt. eigenvalues --    0.17871   0.18573   0.18706   0.18994   0.19064
  Beta virt. eigenvalues --    0.19080   0.19779   0.20213   0.20350   0.20704
  Beta virt. eigenvalues --    0.20789   0.21033   0.21256   0.21953   0.22225
  Beta virt. eigenvalues --    0.22513   0.23037   0.23370   0.23643   0.24021
  Beta virt. eigenvalues --    0.24325   0.24721   0.25050   0.25433   0.26012
  Beta virt. eigenvalues --    0.26050   0.26623   0.26720   0.27011   0.27654
  Beta virt. eigenvalues --    0.27822   0.28190   0.28538   0.28964   0.29136
  Beta virt. eigenvalues --    0.29557   0.29698   0.30544   0.30597   0.30813
  Beta virt. eigenvalues --    0.31548   0.31872   0.31924   0.32610   0.33025
  Beta virt. eigenvalues --    0.33640   0.33877   0.34120   0.34345   0.34638
  Beta virt. eigenvalues --    0.35144   0.35587   0.35881   0.36319   0.36568
  Beta virt. eigenvalues --    0.37086   0.37728   0.37878   0.38377   0.38772
  Beta virt. eigenvalues --    0.39009   0.39428   0.40140   0.40416   0.41467
  Beta virt. eigenvalues --    0.42472   0.42769   0.43282   0.43899   0.44207
  Beta virt. eigenvalues --    0.44992   0.45272   0.46398   0.46703   0.47436
  Beta virt. eigenvalues --    0.47919   0.48244   0.48921   0.49522   0.50056
  Beta virt. eigenvalues --    0.50924   0.51115   0.51651   0.52789   0.53189
  Beta virt. eigenvalues --    0.53562   0.54232   0.54998   0.55599   0.57228
  Beta virt. eigenvalues --    0.57932   0.58163   0.59452   0.60011   0.60440
  Beta virt. eigenvalues --    0.61712   0.62081   0.62472   0.62735   0.63506
  Beta virt. eigenvalues --    0.64062   0.64411   0.64988   0.65805   0.67569
  Beta virt. eigenvalues --    0.68565   0.68924   0.69359   0.70718   0.71402
  Beta virt. eigenvalues --    0.71618   0.72025   0.72344   0.73327   0.73407
  Beta virt. eigenvalues --    0.74199   0.75172   0.75400   0.75653   0.76332
  Beta virt. eigenvalues --    0.76746   0.76828   0.77434   0.77749   0.79180
  Beta virt. eigenvalues --    0.80401   0.80668   0.81125   0.81553   0.81862
  Beta virt. eigenvalues --    0.82483   0.82781   0.83909   0.84061   0.84653
  Beta virt. eigenvalues --    0.85071   0.86053   0.86155   0.87666   0.88612
  Beta virt. eigenvalues --    0.89062   0.89892   0.91561   0.94081   0.94607
  Beta virt. eigenvalues --    0.96317   0.97801   0.98776   0.99440   1.00422
  Beta virt. eigenvalues --    1.01212   1.03645   1.05864   1.06213   1.06734
  Beta virt. eigenvalues --    1.07795   1.08531   1.09747   1.10413   1.11838
  Beta virt. eigenvalues --    1.12532   1.14340   1.14733   1.16718   1.17360
  Beta virt. eigenvalues --    1.18464   1.20343   1.20697   1.21632   1.22764
  Beta virt. eigenvalues --    1.22982   1.25550   1.25898   1.26849   1.27943
  Beta virt. eigenvalues --    1.29428   1.30537   1.30767   1.31896   1.32844
  Beta virt. eigenvalues --    1.33352   1.34769   1.35870   1.37674   1.38291
  Beta virt. eigenvalues --    1.39763   1.41956   1.43464   1.46312   1.47235
  Beta virt. eigenvalues --    1.47970   1.51277   1.51593   1.52241   1.53884
  Beta virt. eigenvalues --    1.54889   1.55535   1.56549   1.57418   1.59120
  Beta virt. eigenvalues --    1.59447   1.59493   1.60370   1.61751   1.62788
  Beta virt. eigenvalues --    1.63510   1.64148   1.65819   1.66492   1.67157
  Beta virt. eigenvalues --    1.67364   1.67923   1.68651   1.69101   1.69685
  Beta virt. eigenvalues --    1.70804   1.71706   1.72479   1.73163   1.73275
  Beta virt. eigenvalues --    1.74759   1.75819   1.76284   1.76587   1.77857
  Beta virt. eigenvalues --    1.78255   1.78926   1.79874   1.80597   1.81833
  Beta virt. eigenvalues --    1.82818   1.83732   1.85079   1.85980   1.87496
  Beta virt. eigenvalues --    1.87912   1.88855   1.90095   1.90962   1.91389
  Beta virt. eigenvalues --    1.92760   1.93296   1.93737   1.94813   1.96193
  Beta virt. eigenvalues --    1.96822   1.97537   1.99654   2.00780   2.01795
  Beta virt. eigenvalues --    2.02720   2.03650   2.05169   2.06005   2.06879
  Beta virt. eigenvalues --    2.08509   2.09671   2.11243   2.11877   2.12969
  Beta virt. eigenvalues --    2.15150   2.15837   2.17007   2.17934   2.19149
  Beta virt. eigenvalues --    2.20470   2.21598   2.21863   2.23641   2.25331
  Beta virt. eigenvalues --    2.25803   2.27903   2.28245   2.28881   2.29405
  Beta virt. eigenvalues --    2.33106   2.33860   2.34247   2.35486   2.37735
  Beta virt. eigenvalues --    2.39324   2.40964   2.42819   2.45055   2.47907
  Beta virt. eigenvalues --    2.48727   2.49703   2.51052   2.53017   2.53470
  Beta virt. eigenvalues --    2.55340   2.58447   2.59155   2.60459   2.61255
  Beta virt. eigenvalues --    2.63729   2.63842   2.64304   2.64824   2.65151
  Beta virt. eigenvalues --    2.65176   2.66393   2.67184   2.67423   2.68131
  Beta virt. eigenvalues --    2.70516   2.71141   2.72165   2.72913   2.73836
  Beta virt. eigenvalues --    2.74400   2.75321   2.76317   2.77146   2.77505
  Beta virt. eigenvalues --    2.78521   2.80695   2.82505   2.83099   2.84927
  Beta virt. eigenvalues --    2.85455   2.86854   2.87964   2.88237   2.88903
  Beta virt. eigenvalues --    2.89604   2.90964   2.93595   2.95143   2.96231
  Beta virt. eigenvalues --    2.96782   2.97735   2.98582   3.00618   3.02562
  Beta virt. eigenvalues --    3.04329   3.06634   3.06938   3.08232   3.09158
  Beta virt. eigenvalues --    3.10946   3.12437   3.13255   3.14760   3.15718
  Beta virt. eigenvalues --    3.16282   3.17406   3.17937   3.19616   3.21853
  Beta virt. eigenvalues --    3.25024   3.26293   3.30578   3.32100   3.32970
  Beta virt. eigenvalues --    3.33630   3.34657   3.36233   3.39839   3.40830
  Beta virt. eigenvalues --    3.43337   3.46486   3.48257   3.48804   3.59097
  Beta virt. eigenvalues --    3.59923   3.65817   3.71373   3.72334   3.74926
  Beta virt. eigenvalues --    3.79303   3.83594   3.93279   3.94826   3.94996
  Beta virt. eigenvalues --    3.95212   3.98071   3.98590   3.98950   3.99680
  Beta virt. eigenvalues --    4.00388   4.02415   4.03415   4.04982   4.05389
  Beta virt. eigenvalues --    4.05613   4.09291   4.10942   4.11459   4.16996
  Beta virt. eigenvalues --    4.18174   4.23023   4.24528   4.26053   4.29450
  Beta virt. eigenvalues --    4.38954   4.40801   4.43059   4.45903   4.47366
  Beta virt. eigenvalues --    4.48197   4.52907   4.89777   4.90686   4.98391
  Beta virt. eigenvalues --    4.98962   5.18773   5.19655   5.27922   5.28651
  Beta virt. eigenvalues --    5.45588   5.47446   5.58641   5.61213   5.83733
  Beta virt. eigenvalues --    5.84936   6.12629   6.14231   7.63311   7.65599
  Beta virt. eigenvalues --    7.70485   7.77576   7.89672  10.07244  10.17818
  Beta virt. eigenvalues --   10.20158  10.34542  24.20021  24.20616  24.23872
  Beta virt. eigenvalues --   24.24783  24.28151  24.29312  24.40716  24.41985
  Beta virt. eigenvalues --   24.42582  24.43413  26.31340  26.50541  26.76307
  Beta virt. eigenvalues --   33.03956  36.10768  36.11117  43.75530  43.77207
  Beta virt. eigenvalues --   43.88361  50.48967  50.50202  50.60547  50.62115
  Beta virt. eigenvalues --  185.54901 217.11834 982.33279
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   22.976728 -11.885955   0.449156   0.144524  -0.054070  -0.095607
     2  C  -11.885955  16.673095  -0.830663  -0.212354   0.050758   0.174955
     3  C    0.449156  -0.830663   6.174067   0.392091   0.399520   0.360993
     4  H    0.144524  -0.212354   0.392091   0.565742  -0.028090  -0.055100
     5  H   -0.054070   0.050758   0.399520  -0.028090   0.516090  -0.022761
     6  H   -0.095607   0.174955   0.360993  -0.055100  -0.022761   0.532776
     7  C    2.880533  -3.268020  -0.132023   0.062470  -0.055017  -0.063503
     8  H    0.112517  -0.151018  -0.009887   0.002177   0.004271  -0.004898
     9  H   -0.197748   0.220410  -0.005666  -0.005050  -0.001176   0.011908
    10  H    0.109798  -0.214615   0.005264   0.003866  -0.008396   0.001185
    11  C   -4.173510   2.040410   0.176349   0.005358   0.016010  -0.028495
    12  O   -0.012230  -0.026670   0.000055  -0.002121  -0.000565   0.003593
    13  N   -2.944248   1.591889   0.023091  -0.011298   0.007088  -0.004315
    14  H   -0.017449  -0.051849   0.003154   0.002330  -0.000859  -0.001373
    15  H   -0.066434   0.105745  -0.032068  -0.001193   0.001353   0.002222
    16  Cu  -1.729276   1.070348  -0.187595  -0.008413   0.002524   0.002072
    17  H   -0.001231   0.000935   0.000057  -0.000012   0.000006   0.000019
    18  H   -0.009547   0.001176  -0.000464   0.000008  -0.000001  -0.000036
    19  H    0.001742  -0.000387   0.000048  -0.000003  -0.000002   0.000010
    20  C    0.000629  -0.003125   0.000244   0.000012  -0.000006  -0.000002
    21  C   -0.088030   0.042282   0.001679  -0.000023   0.000035  -0.000116
    22  H   -0.000227  -0.000041  -0.000018   0.000000   0.000000  -0.000001
    23  C   -0.010148   0.004788  -0.000223   0.000003   0.000009  -0.000021
    24  H    0.000420   0.000064   0.000025   0.000002   0.000002  -0.000004
    25  O   -0.000688  -0.000476   0.000043   0.000002  -0.000003   0.000004
    26  C    0.175674  -0.059003   0.009436  -0.000426  -0.000088   0.000758
    27  H   -0.000891   0.000296   0.000007   0.000000   0.000000   0.000000
    28  N    0.155293  -0.084246  -0.004575   0.000578  -0.000423  -0.000413
    29  C    0.069037  -0.038790  -0.016675   0.000091  -0.000438  -0.000219
    30  O   -0.003016   0.008106  -0.002210  -0.000029  -0.000009  -0.000012
    31  H    0.003263  -0.002051  -0.000143   0.000004  -0.000017   0.000001
    32  H   -0.000487   0.000216  -0.000003   0.000000   0.000000   0.000000
    33  Cl   0.231775  -0.049051   0.008763   0.000077   0.000023   0.000317
    34  H   -0.512984   0.929445  -0.024012  -0.024157  -0.012782   0.014524
    35  H    1.207682  -0.505891  -0.036555   0.005405   0.002284  -0.000527
    36  O    0.066270   0.039609   0.000962  -0.007179   0.002520   0.002112
    37  H   -0.167324   0.039947   0.048989  -0.002541   0.002449  -0.004448
    38  H    0.021637  -0.017083  -0.000455  -0.000118  -0.000146   0.000306
    39  H   -0.049248   0.024415   0.002417   0.000202  -0.000008  -0.000343
    40  H    0.074837  -0.026304   0.000443   0.000043  -0.000080   0.000069
               7          8          9         10         11         12
     1  C    2.880533   0.112517  -0.197748   0.109798  -4.173510  -0.012230
     2  C   -3.268020  -0.151018   0.220410  -0.214615   2.040410  -0.026670
     3  C   -0.132023  -0.009887  -0.005666   0.005264   0.176349   0.000055
     4  H    0.062470   0.002177  -0.005050   0.003866   0.005358  -0.002121
     5  H   -0.055017   0.004271  -0.001176  -0.008396   0.016010  -0.000565
     6  H   -0.063503  -0.004898   0.011908   0.001185  -0.028495   0.003593
     7  C    7.365888   0.386937   0.288979   0.493872  -0.646812   0.016646
     8  H    0.386937   0.643677  -0.080615  -0.014747  -0.005656   0.004730
     9  H    0.288979  -0.080615   0.540799  -0.021142  -0.022433   0.004214
    10  H    0.493872  -0.014747  -0.021142   0.475462  -0.013408   0.000269
    11  C   -0.646812  -0.005656  -0.022433  -0.013408   7.829739   0.279371
    12  O    0.016646   0.004730   0.004214   0.000269   0.279371   7.807857
    13  N   -0.292265   0.042759   0.000936  -0.002591   0.814099  -0.035122
    14  H    0.029077   0.006085  -0.001774   0.000807   0.041300  -0.007956
    15  H   -0.019662  -0.006587   0.004271  -0.001513  -0.060122   0.001104
    16  Cu  -0.311146  -0.061885   0.021921  -0.010783  -0.301457   0.306606
    17  H   -0.000824   0.000332  -0.000117  -0.000061   0.002412  -0.000022
    18  H    0.000102  -0.000814   0.000210  -0.000049  -0.006380  -0.000231
    19  H    0.000099  -0.000067  -0.000055  -0.000004   0.001610  -0.000165
    20  C   -0.000025   0.004051  -0.001045   0.000087   0.010856   0.002651
    21  C   -0.007280  -0.032978   0.002209   0.000148   0.051142   0.009081
    22  H    0.000118  -0.000096   0.000004   0.000000  -0.000159   0.000032
    23  C   -0.000647  -0.001448   0.000684  -0.000079  -0.003974  -0.000542
    24  H   -0.000500   0.000996  -0.000011  -0.000037  -0.000038   0.000007
    25  O    0.001324   0.000415  -0.001046   0.000214   0.002114   0.000449
    26  C   -0.000324   0.009547  -0.003531  -0.000666   0.015862  -0.018896
    27  H   -0.000052  -0.000114  -0.000031   0.000009   0.000239   0.000086
    28  N    0.047329   0.014842   0.002593   0.001801  -0.134684   0.015849
    29  C    0.055952   0.024817   0.005671   0.002496  -0.247297  -0.030545
    30  O    0.002727  -0.000804   0.000031  -0.000042  -0.041574  -0.009926
    31  H    0.001822  -0.000222   0.000096   0.000160  -0.004009  -0.000566
    32  H   -0.000063  -0.000133   0.000018  -0.000003   0.000091   0.000005
    33  Cl   0.011289   0.006627  -0.000906   0.000553   0.073075  -0.032593
    34  H   -0.218004  -0.036418   0.025357  -0.010865   0.036716   0.000130
    35  H    0.113141   0.007682  -0.010859   0.000693  -0.310641  -0.003458
    36  O   -0.028264  -0.001922   0.002584  -0.000749   0.254576  -0.086147
    37  H   -0.023727  -0.001201   0.003580  -0.001534   0.120878   0.002899
    38  H    0.016483  -0.012984   0.001330   0.000610  -0.001697  -0.002060
    39  H   -0.008522  -0.009997   0.001283   0.000071   0.022389   0.002140
    40  H    0.004708   0.008337  -0.000165   0.000128  -0.018433  -0.000479
              13         14         15         16         17         18
     1  C   -2.944248  -0.017449  -0.066434  -1.729276  -0.001231  -0.009547
     2  C    1.591889  -0.051849   0.105745   1.070348   0.000935   0.001176
     3  C    0.023091   0.003154  -0.032068  -0.187595   0.000057  -0.000464
     4  H   -0.011298   0.002330  -0.001193  -0.008413  -0.000012   0.000008
     5  H    0.007088  -0.000859   0.001353   0.002524   0.000006  -0.000001
     6  H   -0.004315  -0.001373   0.002222   0.002072   0.000019  -0.000036
     7  C   -0.292265   0.029077  -0.019662  -0.311146  -0.000824   0.000102
     8  H    0.042759   0.006085  -0.006587  -0.061885   0.000332  -0.000814
     9  H    0.000936  -0.001774   0.004271   0.021921  -0.000117   0.000210
    10  H   -0.002591   0.000807  -0.001513  -0.010783  -0.000061  -0.000049
    11  C    0.814099   0.041300  -0.060122  -0.301457   0.002412  -0.006380
    12  O   -0.035122  -0.007956   0.001104   0.306606  -0.000022  -0.000231
    13  N    7.386981   0.378359   0.309852  -0.112793   0.000581  -0.006090
    14  H    0.378359   0.376252  -0.045869  -0.003745   0.000401  -0.001816
    15  H    0.309852  -0.045869   0.410276   0.074755  -0.000422   0.001933
    16  Cu  -0.112793  -0.003745   0.074755  31.902125   0.030842   0.034469
    17  H    0.000581   0.000401  -0.000422   0.030842   0.522052  -0.018176
    18  H   -0.006090  -0.001816   0.001933   0.034469  -0.018176   0.650730
    19  H    0.000318   0.000476  -0.000402   0.012569   0.013226  -0.060602
    20  C    0.010027   0.004031  -0.005117   0.157914  -0.062656   0.317632
    21  C    0.035360  -0.003407  -0.001873   0.200604   0.603390  -0.034201
    22  H   -0.000312  -0.000031   0.000099  -0.004260   0.010174  -0.002311
    23  C   -0.002445  -0.001026   0.002458  -0.109216  -0.072811   0.031330
    24  H    0.000254  -0.000010   0.000022   0.000595  -0.010558  -0.004725
    25  O    0.001327   0.000147  -0.000120  -0.023708   0.001918  -0.003909
    26  C   -0.058669   0.027271  -0.024580   0.209706  -0.120557  -0.100757
    27  H    0.000425  -0.000064   0.000028  -0.001707  -0.001033  -0.027730
    28  N   -0.044344  -0.009712   0.019977  -0.447477  -0.040782   0.023877
    29  C   -0.057942  -0.022529   0.037298  -1.150029  -0.065115   0.105569
    30  O   -0.007011  -0.000278  -0.000350   0.307680  -0.000727   0.003649
    31  H   -0.000213  -0.000027   0.000153  -0.004775  -0.001193   0.001920
    32  H    0.000038   0.000015   0.000014  -0.001035  -0.012787   0.004673
    33  Cl   0.075894   0.019098  -0.004848  -1.007950   0.000943   0.006175
    34  H    0.026625  -0.001187  -0.000861   0.051063   0.000133  -0.000006
    35  H   -0.204649  -0.012453   0.011930  -0.009325  -0.000042  -0.000004
    36  O   -0.003518  -0.003693   0.001411  -0.016471  -0.000001   0.000055
    37  H    0.030239   0.005559  -0.002312  -0.041679   0.000020  -0.000060
    38  H   -0.009446   0.001586  -0.000897   0.028398  -0.001733   0.005898
    39  H    0.024633   0.002956  -0.010342   0.053620   0.001590   0.000981
    40  H   -0.008360   0.001160   0.000816  -0.151907  -0.002851  -0.008606
              19         20         21         22         23         24
     1  C    0.001742   0.000629  -0.088030  -0.000227  -0.010148   0.000420
     2  C   -0.000387  -0.003125   0.042282  -0.000041   0.004788   0.000064
     3  C    0.000048   0.000244   0.001679  -0.000018  -0.000223   0.000025
     4  H   -0.000003   0.000012  -0.000023   0.000000   0.000003   0.000002
     5  H   -0.000002  -0.000006   0.000035   0.000000   0.000009   0.000002
     6  H    0.000010  -0.000002  -0.000116  -0.000001  -0.000021  -0.000004
     7  C    0.000099  -0.000025  -0.007280   0.000118  -0.000647  -0.000500
     8  H   -0.000067   0.004051  -0.032978  -0.000096  -0.001448   0.000996
     9  H   -0.000055  -0.001045   0.002209   0.000004   0.000684  -0.000011
    10  H   -0.000004   0.000087   0.000148   0.000000  -0.000079  -0.000037
    11  C    0.001610   0.010856   0.051142  -0.000159  -0.003974  -0.000038
    12  O   -0.000165   0.002651   0.009081   0.000032  -0.000542   0.000007
    13  N    0.000318   0.010027   0.035360  -0.000312  -0.002445   0.000254
    14  H    0.000476   0.004031  -0.003407  -0.000031  -0.001026  -0.000010
    15  H   -0.000402  -0.005117  -0.001873   0.000099   0.002458   0.000022
    16  Cu   0.012569   0.157914   0.200604  -0.004260  -0.109216   0.000595
    17  H    0.013226  -0.062656   0.603390   0.010174  -0.072811  -0.010558
    18  H   -0.060602   0.317632  -0.034201  -0.002311   0.031330  -0.004725
    19  H    0.527307   0.367288   0.093069   0.003435  -0.035159  -0.001947
    20  C    0.367288   6.334484  -0.489197  -0.014082  -0.374009  -0.002514
    21  C    0.093069  -0.489197   8.768529   0.084569  -0.189534  -0.014836
    22  H    0.003435  -0.014082   0.084569   0.535737   0.386081  -0.050024
    23  C   -0.035159  -0.374009  -0.189534   0.386081   6.141409   0.397992
    24  H   -0.001947  -0.002514  -0.014836  -0.050024   0.397992   0.559740
    25  O    0.006908  -0.049002   0.017637  -0.011710   0.064271   0.001495
    26  C    0.047720   0.463630  -4.044032  -0.076201  -0.451730  -0.036301
    27  H   -0.023657   0.409287  -0.040092   0.006141   0.014972  -0.000320
    28  N   -0.039506   0.019818   0.283119   0.008246   0.205471  -0.000433
    29  C   -0.098783  -0.496111   0.326955  -0.017778   0.495147   0.035419
    30  O    0.002485  -0.012073   0.037534   0.001054   0.002326   0.000951
    31  H   -0.003243   0.000969   0.012522  -0.001382  -0.012059   0.000799
    32  H    0.003829  -0.009794  -0.088407  -0.036277   0.414059  -0.015064
    33  Cl   0.000012  -0.052167   0.018964   0.000378   0.003983   0.000033
    34  H    0.000034  -0.000181   0.001316  -0.000010   0.000066  -0.000042
    35  H    0.000001  -0.000464  -0.001558   0.000003  -0.000071   0.000005
    36  O   -0.000006  -0.000044   0.000411   0.000001   0.000014   0.000001
    37  H    0.000021   0.000045   0.000363  -0.000002  -0.000027  -0.000001
    38  H    0.004031   0.017325  -0.045774   0.002599  -0.117405  -0.011173
    39  H   -0.000925   0.019139   0.072260   0.000569   0.005914  -0.001356
    40  H    0.003565  -0.013001  -0.036704  -0.000067  -0.033591   0.000952
              25         26         27         28         29         30
     1  C   -0.000688   0.175674  -0.000891   0.155293   0.069037  -0.003016
     2  C   -0.000476  -0.059003   0.000296  -0.084246  -0.038790   0.008106
     3  C    0.000043   0.009436   0.000007  -0.004575  -0.016675  -0.002210
     4  H    0.000002  -0.000426   0.000000   0.000578   0.000091  -0.000029
     5  H   -0.000003  -0.000088   0.000000  -0.000423  -0.000438  -0.000009
     6  H    0.000004   0.000758   0.000000  -0.000413  -0.000219  -0.000012
     7  C    0.001324  -0.000324  -0.000052   0.047329   0.055952   0.002727
     8  H    0.000415   0.009547  -0.000114   0.014842   0.024817  -0.000804
     9  H   -0.001046  -0.003531  -0.000031   0.002593   0.005671   0.000031
    10  H    0.000214  -0.000666   0.000009   0.001801   0.002496  -0.000042
    11  C    0.002114   0.015862   0.000239  -0.134684  -0.247297  -0.041574
    12  O    0.000449  -0.018896   0.000086   0.015849  -0.030545  -0.009926
    13  N    0.001327  -0.058669   0.000425  -0.044344  -0.057942  -0.007011
    14  H    0.000147   0.027271  -0.000064  -0.009712  -0.022529  -0.000278
    15  H   -0.000120  -0.024580   0.000028   0.019977   0.037298  -0.000350
    16  Cu  -0.023708   0.209706  -0.001707  -0.447477  -1.150029   0.307680
    17  H    0.001918  -0.120557  -0.001033  -0.040782  -0.065115  -0.000727
    18  H   -0.003909  -0.100757  -0.027730   0.023877   0.105569   0.003649
    19  H    0.006908   0.047720  -0.023657  -0.039506  -0.098783   0.002485
    20  C   -0.049002   0.463630   0.409287   0.019818  -0.496111  -0.012073
    21  C    0.017637  -4.044032  -0.040092   0.283119   0.326955   0.037534
    22  H   -0.011710  -0.076201   0.006141   0.008246  -0.017778   0.001054
    23  C    0.064271  -0.451730   0.014972   0.205471   0.495147   0.002326
    24  H    0.001495  -0.036301  -0.000320  -0.000433   0.035419   0.000951
    25  O    7.741135  -0.098580   0.001680   0.011351   0.368413  -0.098670
    26  C   -0.098580  16.228242  -0.067426  -1.646569  -3.963909   0.000776
    27  H    0.001680  -0.067426   0.505735   0.024914   0.015647   0.000132
    28  N    0.011351  -1.646569   0.024914   7.126398   0.752331  -0.069120
    29  C    0.368413  -3.963909   0.015647   0.752331   9.137412   0.301724
    30  O   -0.098670   0.000776   0.000132  -0.069120   0.301724   7.842755
    31  H    0.245161  -0.082614   0.000199   0.001960   0.084356  -0.007079
    32  H    0.001751   0.049136  -0.003300  -0.004755  -0.004067   0.000142
    33  Cl   0.002436  -0.094934   0.000792   0.100393   0.262933  -0.024196
    34  H   -0.000053   0.003398  -0.000001  -0.004755  -0.000147   0.000285
    35  H   -0.000040  -0.001637  -0.000019   0.003622   0.005042   0.000804
    36  O   -0.000010  -0.002704   0.000001   0.000672   0.002344  -0.000440
    37  H    0.000012   0.001225  -0.000001  -0.001458  -0.002871  -0.000676
    38  H   -0.023217   0.768466  -0.007055  -0.156165  -0.220037  -0.020013
    39  H    0.001504  -0.117178   0.001365   0.375462  -0.078113   0.003031
    40  H   -0.003844   0.104661  -0.005928   0.344013   0.049792  -0.009727
              31         32         33         34         35         36
     1  C    0.003263  -0.000487   0.231775  -0.512984   1.207682   0.066270
     2  C   -0.002051   0.000216  -0.049051   0.929445  -0.505891   0.039609
     3  C   -0.000143  -0.000003   0.008763  -0.024012  -0.036555   0.000962
     4  H    0.000004   0.000000   0.000077  -0.024157   0.005405  -0.007179
     5  H   -0.000017   0.000000   0.000023  -0.012782   0.002284   0.002520
     6  H    0.000001   0.000000   0.000317   0.014524  -0.000527   0.002112
     7  C    0.001822  -0.000063   0.011289  -0.218004   0.113141  -0.028264
     8  H   -0.000222  -0.000133   0.006627  -0.036418   0.007682  -0.001922
     9  H    0.000096   0.000018  -0.000906   0.025357  -0.010859   0.002584
    10  H    0.000160  -0.000003   0.000553  -0.010865   0.000693  -0.000749
    11  C   -0.004009   0.000091   0.073075   0.036716  -0.310641   0.254576
    12  O   -0.000566   0.000005  -0.032593   0.000130  -0.003458  -0.086147
    13  N   -0.000213   0.000038   0.075894   0.026625  -0.204649  -0.003518
    14  H   -0.000027   0.000015   0.019098  -0.001187  -0.012453  -0.003693
    15  H    0.000153   0.000014  -0.004848  -0.000861   0.011930   0.001411
    16  Cu  -0.004775  -0.001035  -1.007950   0.051063  -0.009325  -0.016471
    17  H   -0.001193  -0.012787   0.000943   0.000133  -0.000042  -0.000001
    18  H    0.001920   0.004673   0.006175  -0.000006  -0.000004   0.000055
    19  H   -0.003243   0.003829   0.000012   0.000034   0.000001  -0.000006
    20  C    0.000969  -0.009794  -0.052167  -0.000181  -0.000464  -0.000044
    21  C    0.012522  -0.088407   0.018964   0.001316  -0.001558   0.000411
    22  H   -0.001382  -0.036277   0.000378  -0.000010   0.000003   0.000001
    23  C   -0.012059   0.414059   0.003983   0.000066  -0.000071   0.000014
    24  H    0.000799  -0.015064   0.000033  -0.000042   0.000005   0.000001
    25  O    0.245161   0.001751   0.002436  -0.000053  -0.000040  -0.000010
    26  C   -0.082614   0.049136  -0.094934   0.003398  -0.001637  -0.002704
    27  H    0.000199  -0.003300   0.000792  -0.000001  -0.000019   0.000001
    28  N    0.001960  -0.004755   0.100393  -0.004755   0.003622   0.000672
    29  C    0.084356  -0.004067   0.262933  -0.000147   0.005042   0.002344
    30  O   -0.007079   0.000142  -0.024196   0.000285   0.000804  -0.000440
    31  H    0.391337  -0.000443   0.001407   0.000007   0.000024  -0.000034
    32  H   -0.000443   0.530719  -0.000013   0.000017  -0.000009   0.000001
    33  Cl   0.001407  -0.000013  18.145711  -0.001699  -0.000345   0.002115
    34  H    0.000007   0.000017  -0.001699   0.547821  -0.037860   0.002694
    35  H    0.000024  -0.000009  -0.000345  -0.037860   0.459881   0.011680
    36  O   -0.000034   0.000001   0.002115   0.002694   0.011680   7.673062
    37  H   -0.000031   0.000001   0.002120   0.003735  -0.031858   0.234974
    38  H    0.006725   0.002045  -0.004834   0.001507   0.000198  -0.000266
    39  H   -0.001364  -0.000229  -0.013302   0.001450  -0.002851   0.000259
    40  H    0.001589   0.000944   0.089676  -0.000782   0.001496   0.000058
              37         38         39         40
     1  C   -0.167324   0.021637  -0.049248   0.074837
     2  C    0.039947  -0.017083   0.024415  -0.026304
     3  C    0.048989  -0.000455   0.002417   0.000443
     4  H   -0.002541  -0.000118   0.000202   0.000043
     5  H    0.002449  -0.000146  -0.000008  -0.000080
     6  H   -0.004448   0.000306  -0.000343   0.000069
     7  C   -0.023727   0.016483  -0.008522   0.004708
     8  H   -0.001201  -0.012984  -0.009997   0.008337
     9  H    0.003580   0.001330   0.001283  -0.000165
    10  H   -0.001534   0.000610   0.000071   0.000128
    11  C    0.120878  -0.001697   0.022389  -0.018433
    12  O    0.002899  -0.002060   0.002140  -0.000479
    13  N    0.030239  -0.009446   0.024633  -0.008360
    14  H    0.005559   0.001586   0.002956   0.001160
    15  H   -0.002312  -0.000897  -0.010342   0.000816
    16  Cu  -0.041679   0.028398   0.053620  -0.151907
    17  H    0.000020  -0.001733   0.001590  -0.002851
    18  H   -0.000060   0.005898   0.000981  -0.008606
    19  H    0.000021   0.004031  -0.000925   0.003565
    20  C    0.000045   0.017325   0.019139  -0.013001
    21  C    0.000363  -0.045774   0.072260  -0.036704
    22  H   -0.000002   0.002599   0.000569  -0.000067
    23  C   -0.000027  -0.117405   0.005914  -0.033591
    24  H   -0.000001  -0.011173  -0.001356   0.000952
    25  O    0.000012  -0.023217   0.001504  -0.003844
    26  C    0.001225   0.768466  -0.117178   0.104661
    27  H   -0.000001  -0.007055   0.001365  -0.005928
    28  N   -0.001458  -0.156165   0.375462   0.344013
    29  C   -0.002871  -0.220037  -0.078113   0.049792
    30  O   -0.000676  -0.020013   0.003031  -0.009727
    31  H   -0.000031   0.006725  -0.001364   0.001589
    32  H    0.000001   0.002045  -0.000229   0.000944
    33  Cl   0.002120  -0.004834  -0.013302   0.089676
    34  H    0.003735   0.001507   0.001450  -0.000782
    35  H   -0.031858   0.000198  -0.002851   0.001496
    36  O    0.234974  -0.000266   0.000259   0.000058
    37  H    0.432833   0.000091   0.000279  -0.000010
    38  H    0.000091   0.470510  -0.013090   0.015171
    39  H    0.000279  -0.013090   0.377737  -0.048710
    40  H   -0.000010   0.015171  -0.048710   0.416583
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.000394   0.012968   0.006352  -0.000493   0.000012   0.000072
     2  C    0.012968  -0.025824  -0.003794   0.000595  -0.000064  -0.000135
     3  C    0.006352  -0.003794  -0.002563   0.000038   0.000102  -0.000072
     4  H   -0.000493   0.000595   0.000038  -0.000039   0.000021  -0.000007
     5  H    0.000012  -0.000064   0.000102   0.000021   0.000006  -0.000010
     6  H    0.000072  -0.000135  -0.000072  -0.000007  -0.000010   0.000053
     7  C   -0.012381   0.019262   0.004091  -0.000178  -0.000135  -0.000065
     8  H   -0.003897   0.004615   0.000388  -0.000037   0.000009   0.000026
     9  H    0.000835  -0.001634   0.000125   0.000033   0.000006  -0.000045
    10  H   -0.000282   0.000426   0.000068  -0.000010   0.000002   0.000001
    11  C    0.018233  -0.012780  -0.005375  -0.000015   0.000073   0.000339
    12  O    0.003749   0.004227   0.000670  -0.000003   0.000019  -0.000060
    13  N   -0.017054  -0.007712  -0.003525   0.000046  -0.000021   0.000040
    14  H   -0.000071   0.000312   0.000045  -0.000009  -0.000007   0.000015
    15  H   -0.000817   0.001672   0.000643   0.000016  -0.000008   0.000001
    16  Cu  -0.015633   0.010271   0.002423   0.000033   0.000025  -0.000030
    17  H    0.000156  -0.000030   0.000002   0.000000   0.000000   0.000000
    18  H    0.000054   0.000034   0.000002   0.000000   0.000000   0.000000
    19  H    0.000035  -0.000021  -0.000001   0.000000   0.000000   0.000000
    20  C    0.000077  -0.000174  -0.000012   0.000000   0.000000   0.000000
    21  C    0.000193   0.000165   0.000003   0.000000   0.000001  -0.000001
    22  H   -0.000004   0.000017   0.000001   0.000000   0.000000   0.000000
    23  C   -0.000285   0.000111   0.000002   0.000000   0.000000   0.000000
    24  H   -0.000008  -0.000012  -0.000001   0.000000   0.000000   0.000000
    25  O   -0.000090  -0.000050  -0.000004   0.000000   0.000000   0.000000
    26  C    0.008147  -0.008131  -0.000517   0.000006  -0.000005   0.000001
    27  H   -0.000028   0.000004   0.000000   0.000000   0.000000   0.000000
    28  N   -0.000265   0.004926   0.000486  -0.000010   0.000005   0.000002
    29  C   -0.008652   0.007760   0.000554  -0.000010   0.000004   0.000010
    30  O   -0.002676  -0.000730  -0.000116   0.000000  -0.000002   0.000002
    31  H   -0.000149   0.000075   0.000004   0.000000   0.000000   0.000000
    32  H    0.000007  -0.000002   0.000000   0.000000   0.000000   0.000000
    33  Cl   0.001461  -0.001233  -0.000086   0.000000  -0.000003   0.000001
    34  H    0.002799  -0.002491  -0.000082   0.000067  -0.000018  -0.000032
    35  H   -0.003388   0.002594   0.000171  -0.000071  -0.000002   0.000043
    36  O    0.000142   0.000903   0.000778   0.000012   0.000021  -0.000146
    37  H    0.001479  -0.001279  -0.000764   0.000026  -0.000026   0.000091
    38  H    0.000996  -0.000505   0.000020   0.000001  -0.000002   0.000002
    39  H   -0.000106  -0.000398  -0.000080   0.000001   0.000001  -0.000003
    40  H    0.000601  -0.000174   0.000005  -0.000001   0.000001   0.000000
               7          8          9         10         11         12
     1  C   -0.012381  -0.003897   0.000835  -0.000282   0.018233   0.003749
     2  C    0.019262   0.004615  -0.001634   0.000426  -0.012780   0.004227
     3  C    0.004091   0.000388   0.000125   0.000068  -0.005375   0.000670
     4  H   -0.000178  -0.000037   0.000033  -0.000010  -0.000015  -0.000003
     5  H   -0.000135   0.000009   0.000006   0.000002   0.000073   0.000019
     6  H   -0.000065   0.000026  -0.000045   0.000001   0.000339  -0.000060
     7  C   -0.018112  -0.003457   0.001612  -0.000270   0.010345  -0.003224
     8  H   -0.003457  -0.000631   0.000291  -0.000211   0.002535  -0.000646
     9  H    0.001612   0.000291  -0.000310   0.000180  -0.000973   0.000712
    10  H   -0.000270  -0.000211   0.000180  -0.000253   0.000228  -0.000089
    11  C    0.010345   0.002535  -0.000973   0.000228  -0.027264  -0.003408
    12  O   -0.003224  -0.000646   0.000712  -0.000089  -0.003408   0.076525
    13  N    0.006887   0.001887  -0.000592  -0.000109  -0.002663  -0.019780
    14  H   -0.000763  -0.000079   0.000053  -0.000018   0.000525  -0.000842
    15  H   -0.001420  -0.000603   0.000082   0.000063   0.001926  -0.000009
    16  Cu  -0.003700   0.001308  -0.000422   0.000100   0.017463  -0.019729
    17  H    0.000005   0.000032   0.000002   0.000002  -0.000113   0.000028
    18  H   -0.000036  -0.000008   0.000006  -0.000002  -0.000060   0.000008
    19  H    0.000010   0.000016  -0.000003   0.000001  -0.000063  -0.000023
    20  C    0.000140   0.000158  -0.000027   0.000001  -0.000326   0.000020
    21  C   -0.000169   0.000007   0.000083  -0.000003  -0.000432   0.000341
    22  H   -0.000011  -0.000018   0.000004   0.000000   0.000009   0.000007
    23  C   -0.000022  -0.000163   0.000006  -0.000002   0.000249  -0.000049
    24  H    0.000008   0.000011  -0.000002  -0.000001   0.000002  -0.000002
    25  O    0.000064   0.000035  -0.000027   0.000002   0.000012  -0.000149
    26  C    0.005914   0.002978  -0.000949   0.000128  -0.008087  -0.001194
    27  H    0.000000  -0.000003   0.000000   0.000000   0.000019   0.000001
    28  N   -0.003845  -0.002340   0.000598  -0.000128   0.004751   0.002966
    29  C   -0.005809  -0.003264   0.000914  -0.000151   0.010834  -0.000488
    30  O    0.000727   0.000216  -0.000240  -0.000008   0.003066  -0.007985
    31  H   -0.000067  -0.000035   0.000009   0.000000   0.000208  -0.000106
    32  H    0.000001   0.000003   0.000000   0.000000  -0.000007   0.000001
    33  Cl   0.000669   0.000018  -0.000064   0.000023  -0.000292  -0.000306
    34  H    0.001407   0.000403  -0.000150   0.000109  -0.001415   0.000305
    35  H   -0.000977  -0.000172  -0.000046   0.000001   0.002858  -0.000344
    36  O   -0.000435  -0.000066   0.000183  -0.000014  -0.002938   0.000588
    37  H    0.000333   0.000081  -0.000026   0.000024  -0.000003  -0.000165
    38  H    0.000239   0.000284  -0.000074   0.000060  -0.000617   0.000096
    39  H    0.000412   0.000211  -0.000019  -0.000004  -0.000467   0.000139
    40  H    0.000103   0.000072  -0.000007  -0.000001  -0.000305   0.000146
              13         14         15         16         17         18
     1  C   -0.017054  -0.000071  -0.000817  -0.015633   0.000156   0.000054
     2  C   -0.007712   0.000312   0.001672   0.010271  -0.000030   0.000034
     3  C   -0.003525   0.000045   0.000643   0.002423   0.000002   0.000002
     4  H    0.000046  -0.000009   0.000016   0.000033   0.000000   0.000000
     5  H   -0.000021  -0.000007  -0.000008   0.000025   0.000000   0.000000
     6  H    0.000040   0.000015   0.000001  -0.000030   0.000000   0.000000
     7  C    0.006887  -0.000763  -0.001420  -0.003700   0.000005  -0.000036
     8  H    0.001887  -0.000079  -0.000603   0.001308   0.000032  -0.000008
     9  H   -0.000592   0.000053   0.000082  -0.000422   0.000002   0.000006
    10  H   -0.000109  -0.000018   0.000063   0.000100   0.000002  -0.000002
    11  C   -0.002663   0.000525   0.001926   0.017463  -0.000113  -0.000060
    12  O   -0.019780  -0.000842  -0.000009  -0.019729   0.000028   0.000008
    13  N    0.123981   0.001520   0.001775  -0.008407  -0.000131   0.000104
    14  H    0.001520  -0.003297  -0.000058  -0.001325  -0.000021  -0.000040
    15  H    0.001775  -0.000058  -0.003071  -0.001683   0.000008  -0.000001
    16  Cu  -0.008407  -0.001325  -0.001683   0.818508  -0.001178  -0.000399
    17  H   -0.000131  -0.000021   0.000008  -0.001178   0.000044  -0.000051
    18  H    0.000104  -0.000040  -0.000001  -0.000399  -0.000051  -0.000381
    19  H   -0.000014  -0.000003   0.000007  -0.001192  -0.000147   0.000003
    20  C   -0.000610   0.000072   0.000129  -0.004400  -0.001334   0.000509
    21  C   -0.000904  -0.000121  -0.000073   0.006287   0.002163   0.000056
    22  H    0.000012  -0.000001  -0.000006   0.000550   0.000095  -0.000024
    23  C    0.000359   0.000026  -0.000047   0.004726  -0.000119  -0.000136
    24  H   -0.000015   0.000002   0.000006  -0.000062  -0.000055   0.000025
    25  O    0.000046   0.000010   0.000015  -0.001394  -0.000086   0.000049
    26  C   -0.001550   0.000734   0.001711  -0.052143  -0.003725   0.000026
    27  H   -0.000008   0.000007   0.000000   0.000589   0.000045   0.000143
    28  N   -0.009972  -0.000830  -0.001918   0.020675   0.001519   0.000589
    29  C    0.006522  -0.000509  -0.001647   0.046917   0.003133  -0.000897
    30  O    0.004211   0.000324   0.000134  -0.024051  -0.000202   0.000014
    31  H    0.000100  -0.000002  -0.000009  -0.000012   0.000017  -0.000021
    32  H   -0.000010  -0.000001   0.000002  -0.000068   0.000030  -0.000029
    33  Cl  -0.002087   0.000689  -0.000017   0.014743   0.000076   0.000494
    34  H   -0.001163   0.000046   0.000240   0.000117  -0.000003   0.000001
    35  H    0.001948   0.000195  -0.000423  -0.002305   0.000005   0.000005
    36  O   -0.001148  -0.000103  -0.000036  -0.000112   0.000000  -0.000001
    37  H    0.000019  -0.000044   0.000039   0.001387  -0.000001  -0.000001
    38  H   -0.000220  -0.000035   0.000052  -0.005460  -0.000173  -0.000106
    39  H   -0.001104   0.000125   0.000286   0.000187  -0.000147   0.000103
    40  H   -0.001120   0.000060   0.000164  -0.001796   0.000029  -0.000169
              19         20         21         22         23         24
     1  C    0.000035   0.000077   0.000193  -0.000004  -0.000285  -0.000008
     2  C   -0.000021  -0.000174   0.000165   0.000017   0.000111  -0.000012
     3  C   -0.000001  -0.000012   0.000003   0.000001   0.000002  -0.000001
     4  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
     7  C    0.000010   0.000140  -0.000169  -0.000011  -0.000022   0.000008
     8  H    0.000016   0.000158   0.000007  -0.000018  -0.000163   0.000011
     9  H   -0.000003  -0.000027   0.000083   0.000004   0.000006  -0.000002
    10  H    0.000001   0.000001  -0.000003   0.000000  -0.000002  -0.000001
    11  C   -0.000063  -0.000326  -0.000432   0.000009   0.000249   0.000002
    12  O   -0.000023   0.000020   0.000341   0.000007  -0.000049  -0.000002
    13  N   -0.000014  -0.000610  -0.000904   0.000012   0.000359  -0.000015
    14  H   -0.000003   0.000072  -0.000121  -0.000001   0.000026   0.000002
    15  H    0.000007   0.000129  -0.000073  -0.000006  -0.000047   0.000006
    16  Cu  -0.001192  -0.004400   0.006287   0.000550   0.004726  -0.000062
    17  H   -0.000147  -0.001334   0.002163   0.000095  -0.000119  -0.000055
    18  H    0.000003   0.000509   0.000056  -0.000024  -0.000136   0.000025
    19  H   -0.000260  -0.000623  -0.000335   0.000089   0.000963  -0.000005
    20  C   -0.000623  -0.006406  -0.001103   0.000136   0.005867  -0.000053
    21  C   -0.000335  -0.001103   0.011362   0.001430  -0.003504  -0.000918
    22  H    0.000089   0.000136   0.001430  -0.000162  -0.001511   0.000018
    23  C    0.000963   0.005867  -0.003504  -0.001511  -0.003703   0.000781
    24  H   -0.000005  -0.000053  -0.000918   0.000018   0.000781   0.000010
    25  O   -0.000027   0.000035  -0.001962  -0.000048   0.000281   0.000002
    26  C   -0.001809  -0.012663  -0.013250   0.000739   0.015278   0.000023
    27  H    0.000073   0.000070   0.000101  -0.000047  -0.000376  -0.000003
    28  N    0.000624   0.007515   0.002244  -0.000305  -0.005739   0.000090
    29  C    0.002495   0.015854   0.005103  -0.001022  -0.014326   0.000296
    30  O    0.000105  -0.000032  -0.002792  -0.000068   0.000460   0.000015
    31  H    0.000060   0.000359  -0.000194  -0.000031  -0.000003   0.000014
    32  H   -0.000044  -0.000669   0.000560   0.000101  -0.000129  -0.000093
    33  Cl   0.000152  -0.000198  -0.001637  -0.000022  -0.000185  -0.000003
    34  H   -0.000002  -0.000018   0.000021   0.000001   0.000009  -0.000001
    35  H    0.000003   0.000007  -0.000001   0.000000  -0.000008   0.000000
    36  O    0.000000   0.000002   0.000003   0.000000   0.000000   0.000000
    37  H   -0.000001  -0.000001  -0.000003   0.000000   0.000001   0.000000
    38  H   -0.000153  -0.001088  -0.000091   0.000169   0.001274  -0.000058
    39  H   -0.000034  -0.000536   0.000095   0.000029   0.000409  -0.000031
    40  H    0.000016  -0.001025  -0.000215   0.000007   0.000013  -0.000023
              25         26         27         28         29         30
     1  C   -0.000090   0.008147  -0.000028  -0.000265  -0.008652  -0.002676
     2  C   -0.000050  -0.008131   0.000004   0.004926   0.007760  -0.000730
     3  C   -0.000004  -0.000517   0.000000   0.000486   0.000554  -0.000116
     4  H    0.000000   0.000006   0.000000  -0.000010  -0.000010   0.000000
     5  H    0.000000  -0.000005   0.000000   0.000005   0.000004  -0.000002
     6  H    0.000000   0.000001   0.000000   0.000002   0.000010   0.000002
     7  C    0.000064   0.005914   0.000000  -0.003845  -0.005809   0.000727
     8  H    0.000035   0.002978  -0.000003  -0.002340  -0.003264   0.000216
     9  H   -0.000027  -0.000949   0.000000   0.000598   0.000914  -0.000240
    10  H    0.000002   0.000128   0.000000  -0.000128  -0.000151  -0.000008
    11  C    0.000012  -0.008087   0.000019   0.004751   0.010834   0.003066
    12  O   -0.000149  -0.001194   0.000001   0.002966  -0.000488  -0.007985
    13  N    0.000046  -0.001550  -0.000008  -0.009972   0.006522   0.004211
    14  H    0.000010   0.000734   0.000007  -0.000830  -0.000509   0.000324
    15  H    0.000015   0.001711   0.000000  -0.001918  -0.001647   0.000134
    16  Cu  -0.001394  -0.052143   0.000589   0.020675   0.046917  -0.024051
    17  H   -0.000086  -0.003725   0.000045   0.001519   0.003133  -0.000202
    18  H    0.000049   0.000026   0.000143   0.000589  -0.000897   0.000014
    19  H   -0.000027  -0.001809   0.000073   0.000624   0.002495   0.000105
    20  C    0.000035  -0.012663   0.000070   0.007515   0.015854  -0.000032
    21  C   -0.001962  -0.013250   0.000101   0.002244   0.005103  -0.002792
    22  H   -0.000048   0.000739  -0.000047  -0.000305  -0.001022  -0.000068
    23  C    0.000281   0.015278  -0.000376  -0.005739  -0.014326   0.000460
    24  H    0.000002   0.000023  -0.000003   0.000090   0.000296   0.000015
    25  O    0.002495   0.000157  -0.000010  -0.000770   0.001061   0.000602
    26  C    0.000157  -0.087726   0.000389   0.025506   0.115570   0.002318
    27  H   -0.000010   0.000389  -0.000156  -0.000258  -0.000334  -0.000009
    28  N   -0.000770   0.025506  -0.000258   0.096143  -0.047447  -0.017177
    29  C    0.001061   0.115570  -0.000334  -0.047447  -0.136964   0.003141
    30  O    0.000602   0.002318  -0.000009  -0.017177   0.003141   0.072770
    31  H    0.000654   0.003415   0.000007  -0.000567  -0.003961   0.000586
    32  H   -0.000037  -0.000647  -0.000032   0.000149   0.000994  -0.000035
    33  Cl  -0.000030   0.006245  -0.000130  -0.005529  -0.001362   0.000246
    34  H   -0.000004  -0.000525   0.000000   0.000638   0.000471  -0.000053
    35  H    0.000000   0.000381  -0.000001  -0.000352  -0.000364  -0.000030
    36  O   -0.000001  -0.000022   0.000000   0.000022   0.000010  -0.000055
    37  H   -0.000001  -0.000078   0.000000   0.000078   0.000110   0.000029
    38  H   -0.000186  -0.004805   0.000082   0.003748   0.006696  -0.000190
    39  H   -0.000049  -0.003703   0.000006   0.002182   0.003645  -0.000121
    40  H   -0.000102  -0.001108  -0.000094   0.000531   0.003944  -0.000691
              31         32         33         34         35         36
     1  C   -0.000149   0.000007   0.001461   0.002799  -0.003388   0.000142
     2  C    0.000075  -0.000002  -0.001233  -0.002491   0.002594   0.000903
     3  C    0.000004   0.000000  -0.000086  -0.000082   0.000171   0.000778
     4  H    0.000000   0.000000   0.000000   0.000067  -0.000071   0.000012
     5  H    0.000000   0.000000  -0.000003  -0.000018  -0.000002   0.000021
     6  H    0.000000   0.000000   0.000001  -0.000032   0.000043  -0.000146
     7  C   -0.000067   0.000001   0.000669   0.001407  -0.000977  -0.000435
     8  H   -0.000035   0.000003   0.000018   0.000403  -0.000172  -0.000066
     9  H    0.000009   0.000000  -0.000064  -0.000150  -0.000046   0.000183
    10  H    0.000000   0.000000   0.000023   0.000109   0.000001  -0.000014
    11  C    0.000208  -0.000007  -0.000292  -0.001415   0.002858  -0.002938
    12  O   -0.000106   0.000001  -0.000306   0.000305  -0.000344   0.000588
    13  N    0.000100  -0.000010  -0.002087  -0.001163   0.001948  -0.001148
    14  H   -0.000002  -0.000001   0.000689   0.000046   0.000195  -0.000103
    15  H   -0.000009   0.000002  -0.000017   0.000240  -0.000423  -0.000036
    16  Cu  -0.000012  -0.000068   0.014743   0.000117  -0.002305  -0.000112
    17  H    0.000017   0.000030   0.000076  -0.000003   0.000005   0.000000
    18  H   -0.000021  -0.000029   0.000494   0.000001   0.000005  -0.000001
    19  H    0.000060  -0.000044   0.000152  -0.000002   0.000003   0.000000
    20  C    0.000359  -0.000669  -0.000198  -0.000018   0.000007   0.000002
    21  C   -0.000194   0.000560  -0.001637   0.000021  -0.000001   0.000003
    22  H   -0.000031   0.000101  -0.000022   0.000001   0.000000   0.000000
    23  C   -0.000003  -0.000129  -0.000185   0.000009  -0.000008   0.000000
    24  H    0.000014  -0.000093  -0.000003  -0.000001   0.000000   0.000000
    25  O    0.000654  -0.000037  -0.000030  -0.000004   0.000000  -0.000001
    26  C    0.003415  -0.000647   0.006245  -0.000525   0.000381  -0.000022
    27  H    0.000007  -0.000032  -0.000130   0.000000  -0.000001   0.000000
    28  N   -0.000567   0.000149  -0.005529   0.000638  -0.000352   0.000022
    29  C   -0.003961   0.000994  -0.001362   0.000471  -0.000364   0.000010
    30  O    0.000586  -0.000035   0.000246  -0.000053  -0.000030  -0.000055
    31  H   -0.000564   0.000022   0.000025   0.000002  -0.000002  -0.000004
    32  H    0.000022   0.000159   0.000006   0.000000   0.000000   0.000000
    33  Cl   0.000025   0.000006  -0.011729  -0.000021   0.000039  -0.000037
    34  H    0.000002   0.000000  -0.000021  -0.000603   0.000222   0.000097
    35  H   -0.000002   0.000000   0.000039   0.000222   0.000733  -0.000406
    36  O   -0.000004   0.000000  -0.000037   0.000097  -0.000406   0.003152
    37  H    0.000002   0.000000  -0.000012  -0.000129   0.000641  -0.001173
    38  H    0.000073  -0.000010   0.000333  -0.000050   0.000027  -0.000001
    39  H    0.000029  -0.000016  -0.000315  -0.000048   0.000023   0.000007
    40  H    0.000047  -0.000018   0.000580  -0.000005  -0.000002   0.000008
              37         38         39         40
     1  C    0.001479   0.000996  -0.000106   0.000601
     2  C   -0.001279  -0.000505  -0.000398  -0.000174
     3  C   -0.000764   0.000020  -0.000080   0.000005
     4  H    0.000026   0.000001   0.000001  -0.000001
     5  H   -0.000026  -0.000002   0.000001   0.000001
     6  H    0.000091   0.000002  -0.000003   0.000000
     7  C    0.000333   0.000239   0.000412   0.000103
     8  H    0.000081   0.000284   0.000211   0.000072
     9  H   -0.000026  -0.000074  -0.000019  -0.000007
    10  H    0.000024   0.000060  -0.000004  -0.000001
    11  C   -0.000003  -0.000617  -0.000467  -0.000305
    12  O   -0.000165   0.000096   0.000139   0.000146
    13  N    0.000019  -0.000220  -0.001104  -0.001120
    14  H   -0.000044  -0.000035   0.000125   0.000060
    15  H    0.000039   0.000052   0.000286   0.000164
    16  Cu   0.001387  -0.005460   0.000187  -0.001796
    17  H   -0.000001  -0.000173  -0.000147   0.000029
    18  H   -0.000001  -0.000106   0.000103  -0.000169
    19  H   -0.000001  -0.000153  -0.000034   0.000016
    20  C   -0.000001  -0.001088  -0.000536  -0.001025
    21  C   -0.000003  -0.000091   0.000095  -0.000215
    22  H    0.000000   0.000169   0.000029   0.000007
    23  C    0.000001   0.001274   0.000409   0.000013
    24  H    0.000000  -0.000058  -0.000031  -0.000023
    25  O   -0.000001  -0.000186  -0.000049  -0.000102
    26  C   -0.000078  -0.004805  -0.003703  -0.001108
    27  H    0.000000   0.000082   0.000006  -0.000094
    28  N    0.000078   0.003748   0.002182   0.000531
    29  C    0.000110   0.006696   0.003645   0.003944
    30  O    0.000029  -0.000190  -0.000121  -0.000691
    31  H    0.000002   0.000073   0.000029   0.000047
    32  H    0.000000  -0.000010  -0.000016  -0.000018
    33  Cl  -0.000012   0.000333  -0.000315   0.000580
    34  H   -0.000129  -0.000050  -0.000048  -0.000005
    35  H    0.000641   0.000027   0.000023  -0.000002
    36  O   -0.001173  -0.000001   0.000007   0.000008
    37  H    0.000500  -0.000010  -0.000003   0.000003
    38  H   -0.000010  -0.000897  -0.000297   0.000069
    39  H   -0.000003  -0.000297  -0.002746  -0.000071
    40  H    0.000003   0.000069  -0.000071  -0.002951
 Mulliken charges and spin densities:
               1          2
     1  C   -0.661168  -0.007514
     2  C    0.408702   0.003764
     3  C   -0.773621  -0.000023
     4  H    0.173123   0.000013
     5  H    0.179993   0.000005
     6  H    0.174367   0.000094
     7  C   -0.702817  -0.002847
     8  H    0.153688  -0.000048
     9  H    0.214284   0.000125
    10  H    0.203790  -0.000137
    11  C    0.226182   0.006073
    12  O   -0.187480   0.031947
    13  N    0.044856   0.069539
    14  H    0.287043  -0.003416
    15  H    0.299856  -0.002873
    16  Cu   0.228821   0.800809
    17  H    0.224677  -0.000127
    18  H    0.096127  -0.000137
    19  H    0.175108  -0.000106
    20  C   -0.555506  -0.000348
    21  C    0.454867   0.002508
    22  H    0.175747   0.000134
    23  C   -0.754812   0.000507
    24  H    0.150123  -0.000042
    25  O   -0.156633   0.000493
    26  C   -1.044198  -0.012974
    27  H    0.197463   0.000045
    28  N    0.149511   0.078536
    29  C    0.372948   0.008829
    30  O   -0.208207   0.031705
    31  H    0.366991  -0.000020
    32  H    0.169155   0.000187
    33  Cl  -0.778725   0.000502
    34  H    0.240486   0.000141
    35  H    0.339542   0.001001
    36  O   -0.146935  -0.000771
    37  H    0.351502   0.001125
    38  H    0.300734  -0.000810
    39  H    0.359912  -0.002410
    40  H    0.250505  -0.003479
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.321626  -0.006513
     2  C    0.649188   0.003905
     3  C   -0.246139   0.000089
     7  C   -0.131055  -0.002906
    11  C    0.226182   0.006073
    12  O   -0.187480   0.031947
    13  N    0.631755   0.063250
    16  Cu   0.228821   0.800809
    20  C   -0.086808  -0.000547
    21  C    0.679544   0.002382
    23  C   -0.259787   0.000786
    25  O    0.210358   0.000473
    26  C   -0.743465  -0.013784
    28  N    0.759928   0.072646
    29  C    0.372948   0.008829
    30  O   -0.208207   0.031705
    33  Cl  -0.778725   0.000502
    36  O    0.204567   0.000353
 APT charges:
               1
     1  C    0.183984
     2  C    0.211024
     3  C    0.025338
     4  H   -0.013313
     5  H    0.004348
     6  H   -0.009049
     7  C    0.015273
     8  H   -0.017126
     9  H   -0.007277
    10  H    0.003674
    11  C    1.607545
    12  O   -1.191800
    13  N   -0.726452
    14  H    0.264248
    15  H    0.242621
    16  Cu   1.946946
    17  H   -0.054613
    18  H   -0.016147
    19  H   -0.006968
    20  C    0.016867
    21  C    0.193860
    22  H    0.011365
    23  C    0.048993
    24  H   -0.023422
    25  O   -0.964566
    26  C    0.223736
    27  H   -0.003928
    28  N   -0.719818
    29  C    1.602263
    30  O   -1.219065
    31  H    0.436328
    32  H   -0.018869
    33  Cl  -1.016834
    34  H   -0.051111
    35  H   -0.002462
    36  O   -0.964832
    37  H    0.453380
    38  H    0.029802
    39  H    0.238221
    40  H    0.267835
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.181522
     2  C    0.159913
     3  C    0.007325
     7  C   -0.005456
    11  C    1.607545
    12  O   -1.191800
    13  N   -0.219583
    16  Cu   1.946946
    20  C   -0.010175
    21  C    0.139247
    23  C    0.018067
    25  O   -0.528239
    26  C    0.253538
    28  N   -0.213763
    29  C    1.602263
    30  O   -1.219065
    33  Cl  -1.016834
    36  O   -0.511452
 Electronic spatial extent (au):  <R**2>=           6738.0736
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              4.8519    Y=            -12.1232    Z=             -6.4380  Tot=             14.5588
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -50.9944   YY=           -141.1234   ZZ=           -104.5981
   XY=              7.8761   XZ=            -10.7689   YZ=             -0.1667
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             47.9109   YY=            -42.2181   ZZ=             -5.6928
   XY=              7.8761   XZ=            -10.7689   YZ=             -0.1667
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            150.1181  YYY=            -92.6835  ZZZ=              4.1280  XYY=             28.6619
  XXY=             -6.8194  XXZ=            -19.8373  XZZ=            -26.1247  YZZ=            -15.6961
  YYZ=              0.6430  XYZ=             -0.4888
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -5097.4246 YYYY=          -1859.4253 ZZZZ=           -648.5279 XXXY=             68.1829
 XXXZ=             16.2882 YYYX=             47.8927 YYYZ=             33.0019 ZZZX=           -142.1296
 ZZZY=            -40.5168 XXYY=          -1257.4907 XXZZ=          -1080.4428 YYZZ=           -396.0387
 XXYZ=              6.1360 YYXZ=            -20.2886 ZZXY=             29.8883
 N-N= 2.177314074221D+03 E-N=-1.122853581291D+04  KE= 2.900673646188D+03
  Exact polarizability: 242.732   4.727 207.359  -0.120   0.848 198.957
 Approx polarizability: 202.014   4.498 183.472  -0.744   1.265 183.503
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00212      -2.38353      -0.85050      -0.79506
     2  C(13)             -0.00011      -0.12668      -0.04520      -0.04225
     3  C(13)              0.00028       0.31575       0.11267       0.10532
     4  H(1)               0.00002       0.09001       0.03212       0.03002
     5  H(1)               0.00001       0.04689       0.01673       0.01564
     6  H(1)               0.00000       0.00835       0.00298       0.00279
     7  C(13)             -0.00016      -0.18035      -0.06435      -0.06016
     8  H(1)              -0.00001      -0.06147      -0.02193      -0.02050
     9  H(1)               0.00000       0.02184       0.00779       0.00729
    10  H(1)              -0.00002      -0.09528      -0.03400      -0.03178
    11  C(13)             -0.00235      -2.64186      -0.94268      -0.88123
    12  O(17)              0.05477     -33.19967     -11.84647     -11.07422
    13  N(14)              0.06763      21.84996       7.79661       7.28836
    14  H(1)              -0.00140      -6.26346      -2.23496      -2.08927
    15  H(1)              -0.00112      -4.98716      -1.77954      -1.66354
    16  Cu(63)            -0.28366    -336.45070    -120.05397    -112.22787
    17  H(1)               0.00017       0.75622       0.26984       0.25225
    18  H(1)               0.00000      -0.00148      -0.00053      -0.00049
    19  H(1)               0.00000      -0.01481      -0.00528      -0.00494
    20  C(13)             -0.00003      -0.03729      -0.01330      -0.01244
    21  C(13)              0.00120       1.34541       0.48008       0.44878
    22  H(1)              -0.00001      -0.03076      -0.01098      -0.01026
    23  C(13)              0.00063       0.71351       0.25460       0.23800
    24  H(1)               0.00001       0.02666       0.00951       0.00889
    25  O(17)             -0.00016       0.09962       0.03555       0.03323
    26  C(13)             -0.00227      -2.55564      -0.91192      -0.85247
    27  H(1)               0.00001       0.05746       0.02050       0.01917
    28  N(14)              0.07080      22.87471       8.16226       7.63018
    29  C(13)             -0.00254      -2.85907      -1.02019      -0.95368
    30  O(17)              0.05254     -31.85033     -11.36499     -10.62413
    31  H(1)               0.00001       0.03540       0.01263       0.01181
    32  H(1)               0.00006       0.26916       0.09604       0.08978
    33  Cl(35)            -0.00292      -1.27997      -0.45672      -0.42695
    34  H(1)               0.00010       0.44203       0.15773       0.14745
    35  H(1)               0.00068       3.03985       1.08470       1.01399
    36  O(17)              0.00534      -3.23717      -1.15510      -1.07981
    37  H(1)               0.00041       1.84139       0.65705       0.61422
    38  H(1)              -0.00002      -0.09706      -0.03463      -0.03238
    39  H(1)              -0.00124      -5.56476      -1.98565      -1.85620
    40  H(1)              -0.00150      -6.70678      -2.39314      -2.23714
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.010489     -0.007640     -0.002849
     2   Atom        0.002647     -0.000839     -0.001808
     3   Atom        0.001589     -0.000477     -0.001112
     4   Atom        0.001568     -0.000724     -0.000843
     5   Atom        0.000805     -0.000120     -0.000686
     6   Atom        0.001431     -0.000526     -0.000905
     7   Atom        0.000098      0.002447     -0.002545
     8   Atom       -0.002028      0.005964     -0.003936
     9   Atom        0.000268      0.001943     -0.002211
    10   Atom       -0.000065      0.001367     -0.001302
    11   Atom        0.012499     -0.015118      0.002619
    12   Atom        0.048639     -0.079513      0.030874
    13   Atom        0.064115     -0.078971      0.014856
    14   Atom       -0.001765     -0.000783      0.002548
    15   Atom       -0.002866     -0.005531      0.008397
    16   Atom        1.856472     -3.832137      1.975665
    17   Atom        0.002571     -0.001879     -0.000692
    18   Atom        0.003752     -0.001553     -0.002199
    19   Atom        0.002749     -0.001432     -0.001318
    20   Atom        0.003181     -0.001515     -0.001666
    21   Atom        0.005647     -0.003068     -0.002579
    22   Atom        0.001279     -0.000574     -0.000705
    23   Atom        0.001807     -0.000487     -0.001320
    24   Atom        0.000821      0.000035     -0.000856
    25   Atom        0.009246     -0.005222     -0.004024
    26   Atom        0.006373     -0.003915     -0.002458
    27   Atom        0.001721     -0.000847     -0.000874
    28   Atom        0.076238     -0.064788     -0.011450
    29   Atom        0.006064     -0.008194      0.002130
    30   Atom       -0.007279     -0.056320      0.063600
    31   Atom        0.000395     -0.001675      0.001280
    32   Atom        0.001087     -0.000485     -0.000602
    33   Atom       -0.004859      0.012166     -0.007307
    34   Atom        0.001372     -0.000390     -0.000982
    35   Atom        0.005112     -0.003112     -0.002000
    36   Atom        0.008138     -0.006750     -0.001389
    37   Atom        0.002656     -0.001612     -0.001044
    38   Atom        0.000743      0.002520     -0.003264
    39   Atom       -0.003458     -0.003652      0.007111
    40   Atom        0.005916     -0.004797     -0.001119
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.001379      0.000572      0.001299
     2   Atom       -0.003250     -0.000913      0.000443
     3   Atom       -0.001338     -0.000059     -0.000051
     4   Atom       -0.000600     -0.000278      0.000071
     5   Atom       -0.000955     -0.000161      0.000103
     6   Atom       -0.001109      0.000430     -0.000198
     7   Atom       -0.003785     -0.000265      0.000172
     8   Atom       -0.004606     -0.000961      0.001733
     9   Atom       -0.003633      0.001131     -0.001448
    10   Atom       -0.001827     -0.000171      0.000213
    11   Atom        0.000389      0.000991      0.000446
    12   Atom        0.008124      0.134866      0.004581
    13   Atom        0.005741     -0.116844     -0.004158
    14   Atom        0.005606     -0.012831     -0.011061
    15   Atom       -0.001662     -0.009385      0.010987
    16   Atom        1.338541      0.082696      0.796038
    17   Atom        0.001106      0.002039      0.000448
    18   Atom       -0.002180      0.001005     -0.000252
    19   Atom       -0.000528     -0.000704      0.000132
    20   Atom       -0.000644      0.000299      0.000029
    21   Atom        0.000951     -0.000066      0.000373
    22   Atom        0.000920     -0.000370     -0.000178
    23   Atom        0.001615     -0.000023     -0.000026
    24   Atom        0.001206      0.000186      0.000145
    25   Atom        0.012075     -0.003327     -0.001808
    26   Atom        0.007732     -0.002051     -0.000479
    27   Atom       -0.000393      0.000358     -0.000038
    28   Atom        0.056928      0.109194      0.039013
    29   Atom        0.011573     -0.002383     -0.000825
    30   Atom        0.040527     -0.115047     -0.066705
    31   Atom        0.001551     -0.002752     -0.001452
    32   Atom        0.000526      0.000220      0.000040
    33   Atom       -0.001362      0.000548     -0.002713
    34   Atom       -0.002320     -0.001804      0.001188
    35   Atom        0.000995     -0.001723     -0.000374
    36   Atom        0.003272      0.003134      0.001301
    37   Atom        0.000206      0.001121      0.000114
    38   Atom        0.005214      0.000518      0.000257
    39   Atom        0.003760      0.005787      0.014395
    40   Atom       -0.004978      0.016218     -0.005157
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0081    -1.085    -0.387    -0.362  0.0793  0.9655 -0.2481
     1 C(13)  Bbb    -0.0025    -0.339    -0.121    -0.113 -0.0161  0.2501  0.9681
              Bcc     0.0106     1.424     0.508     0.475  0.9967 -0.0728  0.0353
 
              Baa    -0.0028    -0.375    -0.134    -0.125  0.5230  0.8459  0.1048
     2 C(13)  Bbb    -0.0020    -0.262    -0.094    -0.087  0.0759 -0.1686  0.9828
              Bcc     0.0047     0.637     0.227     0.213  0.8490 -0.5060 -0.1524
 
              Baa    -0.0012    -0.161    -0.057    -0.054  0.3407  0.6803  0.6489
     3 C(13)  Bbb    -0.0011    -0.141    -0.050    -0.047 -0.2798 -0.5856  0.7608
              Bcc     0.0022     0.302     0.108     0.101  0.8976 -0.4408 -0.0091
 
              Baa    -0.0009    -0.468    -0.167    -0.156 -0.0239 -0.4989  0.8663
     4 H(1)   Bbb    -0.0009    -0.464    -0.166    -0.155  0.2605  0.8335  0.4873
              Bcc     0.0017     0.932     0.333     0.311  0.9652 -0.2373 -0.1100
 
              Baa    -0.0007    -0.383    -0.137    -0.128  0.5186  0.8470 -0.1163
     5 H(1)   Bbb    -0.0007    -0.375    -0.134    -0.125  0.1378  0.0514  0.9891
              Bcc     0.0014     0.758     0.271     0.253  0.8438 -0.5290 -0.0901
 
              Baa    -0.0010    -0.548    -0.196    -0.183  0.3981  0.9137  0.0816
     6 H(1)   Bbb    -0.0010    -0.524    -0.187    -0.175 -0.1798 -0.0095  0.9837
              Bcc     0.0020     1.072     0.383     0.358  0.8996 -0.4062  0.1605
 
              Baa    -0.0028    -0.369    -0.132    -0.123  0.7126  0.5026  0.4895
     7 C(13)  Bbb    -0.0025    -0.335    -0.119    -0.112 -0.3746 -0.3173  0.8712
              Bcc     0.0052     0.704     0.251     0.235 -0.5932  0.8042  0.0379
 
              Baa    -0.0044    -2.324    -0.829    -0.775  0.5625  0.1135  0.8190
     8 H(1)   Bbb    -0.0040    -2.148    -0.767    -0.717  0.7171  0.4262 -0.5515
              Bcc     0.0084     4.472     1.596     1.492 -0.4117  0.8975  0.1584
 
              Baa    -0.0027    -1.423    -0.508    -0.475  0.1255  0.3859  0.9140
     9 H(1)   Bbb    -0.0026    -1.396    -0.498    -0.466  0.7868  0.5224 -0.3286
              Bcc     0.0053     2.819     1.006     0.940 -0.6043  0.7603 -0.2381
 
              Baa    -0.0013    -0.714    -0.255    -0.238  0.5452  0.3068  0.7801
    10 H(1)   Bbb    -0.0013    -0.690    -0.246    -0.230 -0.6216 -0.4764  0.6218
              Bcc     0.0026     1.404     0.501     0.468 -0.5624  0.8239  0.0690
 
              Baa    -0.0151    -2.031    -0.725    -0.677 -0.0132  0.9996 -0.0244
    11 C(13)  Bbb     0.0025     0.339     0.121     0.113 -0.0998  0.0230  0.9947
              Bcc     0.0126     1.691     0.603     0.564  0.9949  0.0156  0.0994
 
              Baa    -0.0957     6.925     2.471     2.310 -0.6803  0.1377  0.7199
    12 O(17)  Bbb    -0.0795     5.755     2.053     1.920  0.0684  0.9898 -0.1246
              Bcc     0.1752   -12.680    -4.525    -4.230  0.7297  0.0355  0.6828
 
              Baa    -0.0801    -3.089    -1.102    -1.030  0.5886 -0.3916  0.7072
    13 N(14)  Bbb    -0.0790    -3.047    -1.087    -1.017  0.2255  0.9197  0.3215
              Bcc     0.1591     6.136     2.190     2.047  0.7763  0.0297 -0.6297
 
              Baa    -0.0137    -7.312    -2.609    -2.439  0.6044  0.3502  0.7155
    14 H(1)   Bbb    -0.0067    -3.555    -1.268    -1.186 -0.5986  0.7924  0.1178
              Bcc     0.0204    10.867     3.878     3.625 -0.5257 -0.4995  0.6886
 
              Baa    -0.0129    -6.887    -2.457    -2.297 -0.3949  0.7340 -0.5525
    15 H(1)   Bbb    -0.0054    -2.898    -1.034    -0.967  0.8289  0.5440  0.1303
              Bcc     0.0183     9.785     3.492     3.264 -0.3962  0.4065  0.8233
 
              Baa    -4.2244  -598.095  -213.415  -199.503 -0.2118  0.9697 -0.1217
    16 Cu(63) Bbb     1.8560   262.771    93.763    87.651 -0.6495 -0.0466  0.7589
              Bcc     2.3684   335.325   119.652   111.852  0.7302  0.2398  0.6397
 
              Baa    -0.0021    -1.142    -0.408    -0.381 -0.2494  0.9670  0.0518
    17 H(1)   Bbb    -0.0017    -0.886    -0.316    -0.295 -0.3968 -0.1509  0.9054
              Bcc     0.0038     2.028     0.723     0.676  0.8834  0.2052  0.4214
 
              Baa    -0.0024    -1.304    -0.465    -0.435 -0.3285 -0.5963  0.7325
    18 H(1)   Bbb    -0.0022    -1.197    -0.427    -0.399  0.1544  0.7312  0.6645
              Bcc     0.0047     2.501     0.892     0.834  0.9318 -0.3314  0.1481
 
              Baa    -0.0015    -0.811    -0.289    -0.271  0.0340  0.8878 -0.4590
    19 H(1)   Bbb    -0.0014    -0.755    -0.269    -0.252  0.2038  0.4435  0.8728
              Bcc     0.0029     1.566     0.559     0.522  0.9784 -0.1233 -0.1658
 
              Baa    -0.0017    -0.231    -0.082    -0.077 -0.1163 -0.4834  0.8676
    20 C(13)  Bbb    -0.0016    -0.210    -0.075    -0.070  0.0863  0.8653  0.4937
              Bcc     0.0033     0.441     0.157     0.147  0.9895 -0.1323  0.0590
 
              Baa    -0.0034    -0.450    -0.161    -0.150 -0.0976  0.8937 -0.4379
    21 C(13)  Bbb    -0.0024    -0.321    -0.115    -0.107 -0.0442  0.4357  0.8990
              Bcc     0.0057     0.772     0.275     0.257  0.9942  0.1071 -0.0030
 
              Baa    -0.0010    -0.510    -0.182    -0.170 -0.3603  0.9247  0.1233
    22 H(1)   Bbb    -0.0008    -0.412    -0.147    -0.137  0.2001 -0.0524  0.9784
              Bcc     0.0017     0.922     0.329     0.307  0.9111  0.3772 -0.1662
 
              Baa    -0.0013    -0.179    -0.064    -0.060 -0.3269  0.6453  0.6905
    23 C(13)  Bbb    -0.0013    -0.175    -0.063    -0.059  0.3220 -0.6108  0.7233
              Bcc     0.0026     0.354     0.126     0.118  0.8885  0.4587 -0.0081
 
              Baa    -0.0009    -0.469    -0.167    -0.156  0.0453 -0.2147  0.9756
    24 H(1)   Bbb    -0.0008    -0.448    -0.160    -0.149 -0.5905  0.7820  0.1995
              Bcc     0.0017     0.917     0.327     0.306  0.8058  0.5851  0.0914
 
              Baa    -0.0121     0.873     0.312     0.291 -0.4940  0.8694 -0.0089
    25 O(17)  Bbb    -0.0047     0.341     0.122     0.114  0.1514  0.0961  0.9838
              Bcc     0.0168    -1.214    -0.433    -0.405  0.8562  0.4847 -0.1791
 
              Baa    -0.0081    -1.089    -0.388    -0.363 -0.4795  0.8718 -0.1001
    26 C(13)  Bbb    -0.0027    -0.364    -0.130    -0.122  0.0857  0.1601  0.9834
              Bcc     0.0108     1.453     0.518     0.485  0.8733  0.4630 -0.1515
 
              Baa    -0.0009    -0.497    -0.177    -0.166 -0.1873 -0.4878  0.8526
    27 H(1)   Bbb    -0.0009    -0.478    -0.171    -0.160  0.0601  0.8606  0.5056
              Bcc     0.0018     0.975     0.348     0.325  0.9805 -0.1459  0.1319
 
              Baa    -0.0856    -3.301    -1.178    -1.101 -0.3037 -0.5826  0.7539
    28 N(14)  Bbb    -0.0847    -3.268    -1.166    -1.090 -0.5257  0.7624  0.3775
              Bcc     0.1703     6.569     2.344     2.191  0.7946  0.2817  0.5378
 
              Baa    -0.0147    -1.969    -0.702    -0.657 -0.4895  0.8716 -0.0266
    29 C(13)  Bbb     0.0016     0.212     0.076     0.071  0.1801  0.1309  0.9749
              Bcc     0.0131     1.757     0.627     0.586  0.8532  0.4725 -0.2210
 
              Baa    -0.0956     6.918     2.469     2.308  0.6362  0.4306  0.6402
    30 O(17)  Bbb    -0.0791     5.724     2.043     1.909 -0.5347  0.8442 -0.0364
              Bcc     0.1747   -12.642    -4.511    -4.217 -0.5561 -0.3191  0.7674
 
              Baa    -0.0025    -1.337    -0.477    -0.446 -0.4825  0.8758 -0.0149
    31 H(1)   Bbb    -0.0019    -0.992    -0.354    -0.331  0.6171  0.3520  0.7038
              Bcc     0.0044     2.328     0.831     0.777 -0.6216 -0.3304  0.7102
 
              Baa    -0.0007    -0.354    -0.126    -0.118 -0.3004  0.7559  0.5817
    32 H(1)   Bbb    -0.0006    -0.325    -0.116    -0.108  0.0780 -0.5883  0.8048
              Bcc     0.0013     0.680     0.242     0.227  0.9506  0.2872  0.1178
 
              Baa    -0.0077    -0.404    -0.144    -0.135 -0.1287  0.1254  0.9837
    33 Cl(35) Bbb    -0.0049    -0.258    -0.092    -0.086  0.9884  0.0973  0.1169
              Bcc     0.0127     0.662     0.236     0.221 -0.0811  0.9873 -0.1364
 
              Baa    -0.0020    -1.074    -0.383    -0.358  0.6551  0.6196  0.4324
    34 H(1)   Bbb    -0.0019    -1.019    -0.364    -0.340  0.0260 -0.5905  0.8066
              Bcc     0.0039     2.094     0.747     0.698  0.7551 -0.5171 -0.4029
 
              Baa    -0.0033    -1.740    -0.621    -0.581 -0.0787  0.9799  0.1831
    35 H(1)   Bbb    -0.0024    -1.266    -0.452    -0.422  0.2416 -0.1595  0.9572
              Bcc     0.0056     3.006     1.073     1.003  0.9672  0.1196 -0.2242
 
              Baa    -0.0075     0.543     0.194     0.181 -0.1812  0.9767 -0.1148
    36 O(17)  Bbb    -0.0023     0.167     0.060     0.056 -0.3028  0.0557  0.9514
              Bcc     0.0098    -0.711    -0.254    -0.237  0.9357  0.2072  0.2857
 
              Baa    -0.0016    -0.872    -0.311    -0.291  0.0048  0.9801 -0.1983
    37 H(1)   Bbb    -0.0013    -0.718    -0.256    -0.240 -0.2738  0.1920  0.9424
              Bcc     0.0030     1.590     0.567     0.530  0.9618  0.0498  0.2693
 
              Baa    -0.0038    -2.010    -0.717    -0.671  0.7022 -0.5645 -0.4338
    38 H(1)   Bbb    -0.0032    -1.697    -0.605    -0.566  0.3015 -0.3163  0.8995
              Bcc     0.0069     3.707     1.323     1.237  0.6450  0.7624  0.0519
 
              Baa    -0.0136    -7.280    -2.598    -2.428  0.0243  0.8183 -0.5743
    39 H(1)   Bbb    -0.0056    -2.963    -1.057    -0.988  0.9563 -0.1864 -0.2252
              Bcc     0.0192    10.243     3.655     3.417  0.2913  0.5438  0.7871
 
              Baa    -0.0143    -7.628    -2.722    -2.544 -0.6053  0.1108  0.7883
    40 H(1)   Bbb    -0.0067    -3.555    -1.269    -1.186  0.2776  0.9575  0.0786
              Bcc     0.0210    11.183     3.990     3.730  0.7461 -0.2664  0.6103
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue Aug  3 17:10:49 2021, MaxMem=  4294967296 cpu:        40.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 1.90888283D+00-4.76961974D+00-2.53289586D+00
 Polarizability= 2.42731587D+02 4.72692132D+00 2.07358748D+02
                -1.20023485D-01 8.47613187D-01 1.98956955D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -8.7347   -0.0024    0.0006    0.0045   12.4020   19.3639
 Low frequencies ---   31.3438   32.6759   50.9500
 Diagonal vibrational polarizability:
      326.3601403     190.5146680     191.0542111
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     28.0958                32.5608                50.5020
 Red. masses --      4.1637                 4.6203                 6.8601
 Frc consts  --      0.0019                 0.0029                 0.0103
 IR Inten    --      1.6332                 1.7748                 9.1948
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.05   0.01     0.00  -0.04  -0.01     0.00  -0.04  -0.09
     2   6     0.08   0.07  -0.02    -0.04  -0.06   0.09    -0.02  -0.06   0.03
     3   6     0.08   0.13  -0.02    -0.05  -0.07   0.13     0.02  -0.01  -0.04
     4   1     0.05   0.16  -0.01    -0.03  -0.11   0.09    -0.01  -0.05  -0.17
     5   1     0.13   0.15  -0.03    -0.07  -0.10   0.20     0.00  -0.04   0.04
     6   1     0.08   0.12  -0.02    -0.07   0.00   0.13     0.09   0.11  -0.05
     7   6     0.12   0.02  -0.03    -0.07   0.00   0.15     0.03   0.00   0.20
     8   1     0.12  -0.02  -0.04    -0.06   0.00   0.12     0.00  -0.05   0.25
     9   1     0.11   0.00  -0.03    -0.10   0.08   0.14     0.09   0.11   0.19
    10   1     0.17   0.04  -0.05    -0.09  -0.02   0.23     0.02  -0.02   0.28
    11   6    -0.01   0.02   0.01     0.00   0.06  -0.04     0.07   0.07  -0.11
    12   8    -0.01  -0.04   0.02     0.00   0.10  -0.05     0.09   0.05  -0.05
    13   7    -0.01   0.00   0.01     0.02  -0.05  -0.04    -0.03  -0.10  -0.05
    14   1    -0.05   0.00   0.02     0.04  -0.06  -0.08    -0.05  -0.13  -0.11
    15   1     0.02   0.00   0.01     0.02  -0.07  -0.01    -0.06  -0.14   0.00
    16  29     0.00  -0.08   0.01     0.00   0.02  -0.04     0.03  -0.05   0.02
    17   1    -0.02   0.08   0.01    -0.05   0.19   0.03     0.05  -0.01  -0.08
    18   1     0.22   0.08  -0.02     0.06   0.08   0.21    -0.03   0.01  -0.10
    19   1     0.15   0.19  -0.01     0.12  -0.02   0.20    -0.10   0.03  -0.14
    20   6     0.14   0.16  -0.01     0.06   0.07   0.18    -0.04   0.01  -0.13
    21   6    -0.01   0.11   0.01     0.00   0.09   0.03     0.01   0.01  -0.08
    22   1    -0.11   0.26   0.04     0.03  -0.01  -0.01    -0.05   0.01  -0.11
    23   6    -0.12   0.22   0.04    -0.02   0.09  -0.02     0.00   0.00  -0.11
    24   1    -0.22   0.18   0.06    -0.06   0.10  -0.12     0.03   0.00  -0.08
    25   8    -0.04  -0.01   0.01     0.11  -0.23  -0.06    -0.13   0.16  -0.02
    26   6    -0.04  -0.02   0.01     0.01   0.01  -0.05    -0.01   0.03  -0.01
    27   1     0.16   0.25  -0.01     0.04   0.14   0.26    -0.01  -0.01  -0.19
    28   7     0.02  -0.12   0.00    -0.01   0.06  -0.03     0.01   0.02   0.01
    29   6    -0.02  -0.03   0.01     0.06  -0.11  -0.04    -0.04   0.04   0.00
    30   8    -0.01  -0.06   0.00     0.05  -0.11  -0.03     0.02  -0.07   0.02
    31   1    -0.03  -0.01   0.01     0.14  -0.31  -0.05    -0.14   0.15  -0.02
    32   1    -0.10   0.31   0.04    -0.03   0.16   0.04     0.02  -0.02  -0.16
    33  17    -0.06  -0.09  -0.04    -0.05   0.01   0.00    -0.07  -0.05   0.23
    34   1     0.08   0.09  -0.02    -0.02  -0.14   0.10    -0.09  -0.17   0.04
    35   1    -0.03   0.09   0.01     0.03  -0.09  -0.05    -0.02  -0.08  -0.18
    36   8    -0.02   0.06   0.02    -0.01   0.09  -0.04     0.10   0.18  -0.19
    37   1    -0.02   0.10   0.02     0.00   0.04  -0.03     0.08   0.16  -0.23
    38   1    -0.14  -0.04   0.02    -0.03   0.02  -0.15     0.00   0.03   0.01
    39   1     0.04  -0.19   0.06    -0.02   0.10  -0.07    -0.01   0.03  -0.01
    40   1     0.07  -0.14  -0.08    -0.02   0.08   0.01     0.04   0.04   0.03
                      4                      5                      6
                      A                      A                      A
 Frequencies --     55.4554                69.8265                73.8943
 Red. masses --      5.6771                 3.8651                 5.2179
 Frc consts  --      0.0103                 0.0111                 0.0168
 IR Inten    --     14.6922                 5.3433                12.5510
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01  -0.01     0.00   0.04  -0.02     0.08  -0.01   0.02
     2   6     0.07   0.03   0.03     0.00   0.03   0.00     0.12   0.00   0.02
     3   6     0.10   0.14  -0.03    -0.09  -0.01   0.23     0.08   0.00   0.14
     4   1     0.04   0.16  -0.09    -0.01  -0.01   0.36     0.10   0.02   0.22
     5   1     0.15   0.14   0.00    -0.05  -0.01   0.26     0.11   0.01   0.14
     6   1     0.15   0.19  -0.03    -0.27  -0.03   0.24    -0.02  -0.04   0.14
     7   6     0.15   0.00   0.11    -0.11   0.02  -0.18     0.07  -0.03  -0.09
     8   1     0.11  -0.03   0.19    -0.04   0.02  -0.36     0.10   0.00  -0.14
     9   1     0.24   0.01   0.11    -0.31   0.01  -0.19     0.01  -0.08  -0.09
    10   1     0.17   0.01   0.09    -0.07   0.03  -0.13     0.08  -0.02  -0.12
    11   6    -0.04   0.01  -0.01    -0.01   0.05  -0.02     0.00  -0.03   0.02
    12   8    -0.04  -0.06  -0.01    -0.02  -0.03  -0.02    -0.02  -0.03  -0.04
    13   7    -0.03  -0.09  -0.02     0.01   0.04  -0.04     0.10  -0.02  -0.04
    14   1    -0.07  -0.11  -0.06     0.00   0.06   0.01     0.13  -0.03  -0.05
    15   1     0.00  -0.13   0.02     0.04   0.07  -0.07     0.14  -0.03  -0.04
    16  29    -0.03  -0.05  -0.01     0.00  -0.04  -0.04     0.04  -0.03  -0.08
    17   1    -0.10   0.12   0.02    -0.04  -0.10   0.02    -0.08   0.14   0.05
    18   1    -0.18   0.03   0.19     0.01  -0.03  -0.12    -0.18   0.06   0.22
    19   1    -0.14  -0.11   0.15     0.05   0.06  -0.06    -0.14  -0.10   0.17
    20   6    -0.15  -0.02   0.14     0.01  -0.01  -0.05    -0.14  -0.01   0.17
    21   6    -0.09   0.03   0.02    -0.02  -0.04   0.02    -0.06   0.05   0.05
    22   1    -0.02  -0.15  -0.05    -0.02   0.09   0.10     0.07  -0.17   0.00
    23   6    -0.05  -0.05  -0.05    -0.03   0.01   0.10     0.02  -0.05  -0.01
    24   1    -0.02   0.00  -0.16    -0.04  -0.02   0.18     0.06   0.00  -0.13
    25   8    -0.05  -0.03  -0.02     0.01   0.03   0.02    -0.03   0.19   0.02
    26   6    -0.08   0.05  -0.02    -0.01  -0.03   0.01    -0.03   0.09   0.00
    27   1    -0.16  -0.02   0.17     0.01  -0.02  -0.04    -0.16  -0.03   0.19
    28   7    -0.10   0.10   0.00    -0.02  -0.05  -0.02    -0.06   0.11  -0.02
    29   6    -0.06  -0.01  -0.01     0.01  -0.01   0.00     0.01   0.07   0.00
    30   8    -0.04  -0.04  -0.01     0.02  -0.02  -0.03     0.09  -0.04  -0.03
    31   1    -0.03  -0.07  -0.01     0.03   0.04   0.01     0.01   0.17   0.01
    32   1    -0.07  -0.03  -0.01    -0.02  -0.02   0.09    -0.02  -0.05   0.06
    33  17     0.25   0.02  -0.02     0.11   0.00   0.10    -0.15  -0.05   0.01
    34   1     0.03  -0.01   0.03     0.16   0.07   0.00     0.21   0.03   0.02
    35   1    -0.06   0.05  -0.02     0.02   0.03  -0.01     0.09   0.01   0.07
    36   8    -0.05   0.09  -0.02    -0.03   0.14  -0.03    -0.04  -0.06   0.08
    37   1    -0.05   0.14  -0.01    -0.02   0.18  -0.04    -0.01  -0.06   0.14
    38   1    -0.05   0.06  -0.07    -0.02  -0.04   0.03    -0.01   0.09  -0.01
    39   1    -0.16   0.17  -0.07    -0.01  -0.08   0.00    -0.17   0.17  -0.10
    40   1    -0.10   0.15   0.10    -0.02  -0.07  -0.05    -0.06   0.17   0.10
                      7                      8                      9
                      A                      A                      A
 Frequencies --     79.5106               107.7741               116.1151
 Red. masses --      4.7823                 3.2144                 3.8060
 Frc consts  --      0.0178                 0.0220                 0.0302
 IR Inten    --      7.7301                 7.5227                 2.0199
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.04  -0.02     0.02   0.04   0.01     0.00   0.08   0.03
     2   6    -0.05   0.03  -0.04    -0.03   0.02   0.01    -0.11   0.04   0.03
     3   6    -0.09  -0.04   0.05    -0.02  -0.02  -0.04    -0.07  -0.02  -0.12
     4   1    -0.04  -0.05   0.11    -0.01  -0.04  -0.06    -0.08  -0.06  -0.22
     5   1    -0.10  -0.04   0.04    -0.06  -0.03  -0.04    -0.16  -0.05  -0.12
     6   1    -0.16  -0.06   0.05     0.02  -0.01  -0.04     0.05   0.02  -0.13
     7   6    -0.12   0.03  -0.13    -0.04   0.06   0.04    -0.11   0.13   0.17
     8   1    -0.08   0.04  -0.22    -0.05   0.09   0.08    -0.12   0.12   0.21
     9   1    -0.21   0.02  -0.13     0.00   0.06   0.05    -0.05   0.22   0.17
    10   1    -0.11   0.03  -0.11    -0.08   0.04   0.04    -0.15   0.09   0.24
    11   6     0.05   0.05  -0.01     0.02   0.01   0.02    -0.02   0.02   0.04
    12   8     0.07   0.01   0.04     0.02   0.00   0.01    -0.03  -0.03   0.02
    13   7    -0.02   0.06   0.03     0.03   0.07   0.01     0.03   0.17   0.00
    14   1    -0.07   0.10   0.12     0.02   0.11   0.09     0.03   0.23   0.14
    15   1    -0.03   0.12  -0.02     0.05   0.13  -0.04     0.08   0.27  -0.10
    16  29     0.03  -0.05   0.10     0.03  -0.03   0.02     0.01  -0.05  -0.06
    17   1     0.08   0.18  -0.02    -0.08  -0.14   0.00    -0.01   0.05   0.02
    18   1    -0.01   0.03   0.28    -0.17   0.02  -0.34     0.07  -0.02   0.17
    19   1    -0.13  -0.15   0.12     0.02   0.17  -0.16     0.02  -0.09   0.11
    20   6    -0.03  -0.01   0.13    -0.09   0.02  -0.16     0.04  -0.02   0.11
    21   6     0.02   0.05  -0.02    -0.05  -0.01  -0.01     0.01  -0.01   0.02
    22   1     0.03  -0.23  -0.21    -0.08   0.24   0.14     0.07  -0.12  -0.01
    23   6     0.03  -0.04  -0.21    -0.02   0.02   0.15     0.00  -0.02  -0.02
    24   1     0.04   0.02  -0.39     0.05  -0.03   0.38    -0.04   0.00  -0.14
    25   8    -0.09   0.04  -0.01    -0.01  -0.02  -0.02     0.00   0.12   0.01
    26   6     0.00   0.02   0.02    -0.02   0.06  -0.03     0.01  -0.05  -0.01
    27   1     0.01   0.04   0.07    -0.14  -0.11  -0.11     0.05   0.04   0.10
    28   7     0.03   0.02   0.06    -0.06   0.15   0.01     0.01  -0.10  -0.05
    29   6    -0.03   0.00   0.03     0.01  -0.04  -0.01     0.03   0.01  -0.02
    30   8     0.00  -0.07   0.07     0.08  -0.17   0.01     0.06  -0.03  -0.06
    31   1    -0.11   0.02   0.01     0.04  -0.12  -0.02     0.02   0.17   0.00
    32   1     0.03   0.03  -0.17     0.00  -0.13   0.05    -0.02   0.05   0.06
    33  17     0.01  -0.05  -0.14     0.00  -0.02  -0.06     0.04  -0.03   0.02
    34   1     0.01   0.06  -0.04    -0.06   0.01   0.01    -0.23  -0.01   0.03
    35   1     0.00   0.01  -0.05     0.05   0.02   0.02     0.06   0.03   0.06
    36   8     0.08   0.10  -0.07     0.02   0.00   0.03    -0.03  -0.03   0.07
    37   1     0.06   0.11  -0.11     0.02   0.01   0.03    -0.03   0.02   0.08
    38   1     0.00   0.02   0.01     0.03   0.08  -0.09    -0.03  -0.06   0.03
    39   1     0.03   0.05   0.04    -0.13   0.27  -0.10     0.02  -0.15  -0.01
    40   1     0.07   0.06   0.09    -0.06   0.24   0.17     0.02  -0.13  -0.10
                     10                     11                     12
                      A                      A                      A
 Frequencies --    138.7257               167.7377               181.0983
 Red. masses --      9.0655                 6.9145                 6.0772
 Frc consts  --      0.1028                 0.1146                 0.1174
 IR Inten    --      5.7048                 1.9678                 6.4448
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.01  -0.01     0.12   0.04   0.01    -0.04   0.04  -0.07
     2   6     0.03   0.01  -0.02     0.07   0.03   0.00    -0.02   0.05  -0.01
     3   6     0.03   0.02   0.01     0.06  -0.07   0.00    -0.03   0.07   0.03
     4   1     0.02   0.05   0.07     0.10  -0.09   0.05    -0.04   0.09   0.06
     5   1     0.06   0.04  -0.04     0.00  -0.07  -0.05     0.00   0.09   0.02
     6   1     0.00  -0.06   0.01     0.05  -0.15   0.01    -0.06   0.04   0.03
     7   6     0.03  -0.02  -0.06     0.00   0.08  -0.02    -0.05   0.09   0.03
     8   1     0.05  -0.04  -0.10     0.03   0.08  -0.10    -0.01   0.02  -0.06
     9   1    -0.01  -0.03  -0.06    -0.08   0.14  -0.02    -0.14   0.21   0.01
    10   1     0.06  -0.01  -0.06    -0.01   0.06   0.06     0.00   0.07   0.18
    11   6    -0.05   0.05  -0.03     0.14   0.08   0.00    -0.09   0.02  -0.07
    12   8    -0.06   0.34  -0.11     0.14   0.31  -0.04    -0.11   0.13  -0.13
    13   7    -0.01  -0.05  -0.05     0.10   0.07   0.04    -0.02  -0.01  -0.11
    14   1     0.00  -0.08  -0.10     0.08   0.11   0.14    -0.09   0.01  -0.06
    15   1     0.00  -0.10   0.00     0.14   0.14  -0.04     0.04   0.01  -0.14
    16  29    -0.05   0.07  -0.01     0.01  -0.02  -0.02     0.02  -0.11  -0.01
    17   1     0.08  -0.03   0.01    -0.14  -0.02   0.00     0.20   0.03  -0.02
    18   1     0.15  -0.05   0.07    -0.15  -0.02   0.02     0.05   0.05  -0.01
    19   1    -0.01  -0.03  -0.02    -0.15  -0.03   0.01    -0.15   0.06  -0.13
    20   6     0.08  -0.02  -0.01    -0.14  -0.02   0.01     0.01   0.05  -0.11
    21   6     0.04  -0.03   0.01    -0.14  -0.02   0.00     0.09   0.05  -0.02
    22   1    -0.07  -0.02  -0.07    -0.14   0.00   0.02     0.01   0.00  -0.12
    23   6    -0.03   0.00  -0.06    -0.16   0.01   0.01     0.09   0.02  -0.12
    24   1    -0.06   0.00  -0.08    -0.21   0.00   0.00     0.15   0.03  -0.11
    25   8    -0.17   0.15   0.05    -0.03  -0.12   0.00     0.10  -0.10   0.10
    26   6     0.00  -0.08   0.06    -0.12  -0.04   0.00     0.05   0.08   0.10
    27   1     0.13   0.05  -0.09    -0.14  -0.03   0.01     0.08   0.03  -0.26
    28   7     0.03  -0.09   0.06    -0.07  -0.10   0.00     0.03   0.11   0.10
    29   6     0.01  -0.12   0.07    -0.11   0.00  -0.02     0.03   0.06   0.12
    30   8     0.17  -0.40   0.08    -0.18   0.13  -0.05    -0.02   0.14   0.13
    31   1    -0.15   0.09   0.05    -0.04  -0.08  -0.01     0.10  -0.14   0.11
    32   1     0.00   0.06  -0.10    -0.17   0.05   0.04     0.12  -0.01  -0.18
    33  17     0.09   0.07   0.00     0.03  -0.06   0.03     0.02  -0.06   0.02
    34   1     0.07   0.03  -0.02     0.07   0.04   0.00     0.00   0.00   0.00
    35   1    -0.02   0.01   0.00     0.13   0.02   0.00    -0.03   0.06  -0.05
    36   8    -0.06  -0.18   0.05     0.17  -0.12   0.03    -0.14  -0.15   0.03
    37   1    -0.03  -0.37   0.13     0.17  -0.27   0.04    -0.10  -0.19   0.10
    38   1    -0.02  -0.08   0.06    -0.17  -0.05   0.02     0.09   0.09   0.09
    39   1     0.13  -0.17   0.15    -0.08  -0.13   0.01    -0.06   0.18   0.02
    40   1    -0.02  -0.18  -0.08    -0.03  -0.09  -0.03     0.04   0.18   0.22
                     13                     14                     15
                      A                      A                      A
 Frequencies --    190.7130               196.2930               211.2166
 Red. masses --      4.9181                 3.4987                 3.3329
 Frc consts  --      0.1054                 0.0794                 0.0876
 IR Inten    --     10.7303                 5.6351                17.9471
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.06   0.11    -0.08   0.02  -0.03    -0.08  -0.01   0.03
     2   6    -0.04  -0.05  -0.03    -0.02   0.04   0.01    -0.04   0.01   0.02
     3   6     0.00  -0.10  -0.17    -0.03   0.11   0.08    -0.03   0.08   0.02
     4   1    -0.03  -0.12  -0.24    -0.06   0.18   0.16    -0.08   0.15   0.08
     5   1    -0.06  -0.11  -0.21     0.06   0.16   0.02     0.04   0.12  -0.04
     6   1     0.11  -0.09  -0.18    -0.10   0.03   0.08    -0.05   0.00   0.02
     7   6     0.01  -0.16  -0.12    -0.01   0.03   0.02     0.01  -0.05  -0.01
     8   1    -0.04  -0.05   0.02     0.02  -0.08  -0.08     0.01  -0.11  -0.03
     9   1     0.15  -0.38  -0.09    -0.11   0.13   0.00    -0.02  -0.06  -0.01
    10   1    -0.04  -0.12  -0.38     0.08   0.03   0.14     0.07  -0.02  -0.01
    11   6    -0.06   0.09   0.08    -0.01   0.00  -0.02     0.00   0.01   0.04
    12   8    -0.07   0.24   0.02     0.02   0.08   0.02     0.03   0.06   0.09
    13   7    -0.01  -0.05   0.08    -0.11  -0.05   0.01    -0.10  -0.04   0.07
    14   1     0.00  -0.04   0.10    -0.15  -0.07  -0.04    -0.11  -0.07   0.01
    15   1     0.02  -0.03   0.06    -0.12  -0.09   0.05    -0.14  -0.08   0.11
    16  29     0.01  -0.06   0.00     0.00  -0.04   0.04     0.00  -0.03   0.01
    17   1    -0.01   0.02   0.00    -0.09   0.02   0.01    -0.02   0.01  -0.03
    18   1    -0.02   0.02  -0.05    -0.04   0.01  -0.11    -0.06   0.03   0.05
    19   1     0.14   0.02   0.04     0.37   0.01   0.13    -0.31   0.01  -0.11
    20   6     0.03   0.01   0.03     0.08  -0.01   0.10    -0.12   0.03  -0.09
    21   6     0.03   0.01   0.00     0.02   0.00   0.01    -0.05   0.03  -0.03
    22   1     0.08   0.02   0.05     0.08   0.08   0.12     0.23  -0.24  -0.01
    23   6     0.07  -0.01   0.05     0.09  -0.02   0.12    -0.02   0.01  -0.04
    24   1     0.11  -0.01   0.08     0.15  -0.04   0.23    -0.16   0.06  -0.35
    25   8     0.02   0.03  -0.05    -0.05   0.07  -0.13     0.18   0.03   0.07
    26   6     0.04   0.03  -0.04     0.05   0.00  -0.10    -0.04   0.03  -0.01
    27   1    -0.02  -0.02   0.13    -0.06  -0.06   0.36    -0.03   0.03  -0.26
    28   7     0.02   0.04  -0.04     0.03   0.03  -0.08    -0.02  -0.05  -0.05
    29   6     0.02   0.03  -0.04     0.00   0.02  -0.10     0.07   0.02  -0.03
    30   8     0.00   0.06  -0.02    -0.02   0.04  -0.05     0.13  -0.02  -0.10
    31   1     0.01   0.04  -0.04    -0.11   0.11  -0.12     0.30   0.01   0.04
    32   1     0.06  -0.07   0.05     0.08  -0.14   0.09    -0.12   0.18   0.23
    33  17     0.01  -0.03   0.02     0.01  -0.02   0.00    -0.01   0.04   0.00
    34   1    -0.10   0.07  -0.05     0.02   0.01   0.01    -0.03   0.03   0.01
    35   1    -0.02  -0.07   0.11    -0.12   0.05  -0.06    -0.12   0.01  -0.01
    36   8    -0.09   0.20   0.10     0.04  -0.15  -0.05     0.07  -0.04  -0.02
    37   1    -0.06   0.03   0.17     0.02  -0.16  -0.09     0.03  -0.07  -0.08
    38   1     0.05   0.03  -0.05     0.07   0.01  -0.11    -0.09   0.02   0.01
    39   1    -0.02   0.08  -0.08     0.03   0.07  -0.11    -0.03  -0.10  -0.02
    40   1     0.04   0.08   0.03     0.04   0.06  -0.03     0.01  -0.05  -0.10
                     16                     17                     18
                      A                      A                      A
 Frequencies --    217.8444               238.8793               251.8838
 Red. masses --     21.7226                 1.2845                 1.1013
 Frc consts  --      0.6074                 0.0432                 0.0412
 IR Inten    --     80.8130                 3.4253                 0.6085
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07   0.02   0.03     0.01   0.00  -0.01    -0.02   0.00   0.01
     2   6    -0.04   0.04   0.00     0.01   0.00   0.00    -0.01   0.00   0.00
     3   6    -0.04   0.06  -0.02     0.01  -0.01   0.00    -0.01   0.02   0.00
     4   1    -0.07   0.09  -0.01     0.02  -0.03  -0.01    -0.02   0.03   0.02
     5   1    -0.01   0.08  -0.05    -0.01  -0.02   0.02     0.01   0.03  -0.01
     6   1    -0.03   0.04  -0.02     0.00   0.00   0.00    -0.02   0.00   0.01
     7   6    -0.04   0.02  -0.02     0.00   0.01   0.00     0.00  -0.01   0.00
     8   1    -0.06   0.07   0.04    -0.01   0.04   0.02    -0.01   0.00   0.03
     9   1     0.01  -0.04  -0.01     0.02   0.00   0.00     0.03  -0.04   0.00
    10   1    -0.07   0.03  -0.10    -0.02   0.01  -0.02     0.00  -0.01  -0.04
    11   6    -0.05   0.01   0.04     0.00   0.00  -0.01     0.00   0.00   0.01
    12   8    -0.02   0.00   0.09     0.00   0.00  -0.02     0.01   0.01   0.02
    13   7    -0.06  -0.04   0.00     0.01   0.00  -0.01    -0.02   0.00   0.01
    14   1    -0.03  -0.13  -0.17     0.01   0.01   0.00    -0.01   0.00   0.00
    15   1    -0.10  -0.18   0.13     0.02   0.01  -0.02    -0.02   0.00   0.01
    16  29    -0.06   0.27  -0.01     0.00   0.00   0.01     0.01   0.00  -0.01
    17   1     0.02   0.06  -0.01    -0.03  -0.07   0.00     0.01  -0.02   0.01
    18   1    -0.16   0.09  -0.09     0.23  -0.07   0.20     0.22  -0.05   0.45
    19   1    -0.08   0.08  -0.04    -0.20  -0.06  -0.05    -0.43  -0.18  -0.01
    20   6    -0.10   0.05  -0.04     0.06  -0.01  -0.03     0.00  -0.02   0.03
    21   6     0.01   0.07  -0.01     0.01  -0.03   0.00     0.01  -0.02   0.01
    22   1     0.14  -0.07  -0.01     0.38  -0.27   0.12    -0.25   0.25  -0.01
    23   6     0.08   0.00  -0.02     0.02  -0.01   0.08    -0.02   0.01   0.02
    24   1     0.12   0.03  -0.09    -0.21   0.03  -0.30     0.09  -0.04   0.31
    25   8     0.10   0.02   0.01    -0.04   0.00  -0.02     0.00   0.00  -0.02
    26   6     0.01   0.09  -0.01     0.01  -0.01  -0.02     0.01  -0.01  -0.01
    27   1    -0.13  -0.05  -0.03     0.21   0.14  -0.26     0.22   0.17  -0.33
    28   7     0.01   0.02  -0.05    -0.02   0.06   0.00    -0.01   0.02  -0.01
    29   6     0.07   0.05   0.00    -0.02  -0.01  -0.01     0.01   0.00  -0.01
    30   8     0.10  -0.01   0.00    -0.03   0.00   0.00     0.01   0.01  -0.01
    31   1     0.16  -0.03   0.00    -0.06   0.03  -0.02    -0.01   0.01  -0.02
    32   1     0.04  -0.03   0.05    -0.12   0.24   0.46     0.06  -0.14  -0.23
    33  17     0.13  -0.64   0.04     0.00  -0.01   0.00     0.00  -0.01   0.00
    34   1    -0.05   0.07   0.00     0.01   0.00   0.00    -0.01   0.01   0.00
    35   1    -0.09   0.05   0.04     0.02   0.00   0.00    -0.02   0.00   0.00
    36   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.01  -0.01  -0.01
    37   1    -0.03   0.00  -0.05     0.00   0.00   0.01     0.01  -0.01  -0.02
    38   1    -0.03   0.08   0.01     0.06   0.00  -0.04     0.03   0.00  -0.01
    39   1     0.08  -0.08   0.05    -0.04   0.13  -0.05    -0.03   0.04  -0.04
    40   1     0.00  -0.05  -0.19    -0.04   0.09   0.09    -0.02   0.03   0.03
                     19                     20                     21
                      A                      A                      A
 Frequencies --    263.0053               272.0596               276.1462
 Red. masses --      1.6389                 2.2181                 6.2754
 Frc consts  --      0.0668                 0.0967                 0.2819
 IR Inten    --     10.9974                12.1009                59.3241
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.00     0.01   0.00   0.03    -0.08  -0.01   0.00
     2   6    -0.03  -0.01   0.02     0.03   0.02   0.00    -0.09   0.00   0.00
     3   6    -0.04   0.04   0.06     0.03  -0.04  -0.04    -0.08   0.12  -0.02
     4   1    -0.03   0.02   0.03     0.02   0.02   0.04    -0.16   0.20   0.00
     5   1    -0.01   0.02   0.15     0.03   0.01  -0.19     0.03   0.16  -0.05
     6   1    -0.07   0.12   0.06     0.06  -0.18  -0.04    -0.08   0.09  -0.02
     7   6     0.04  -0.07   0.01    -0.03   0.06  -0.02    -0.04  -0.05  -0.01
     8   1    -0.08   0.15   0.37     0.06  -0.09  -0.27    -0.06  -0.07   0.04
     9   1     0.41  -0.38   0.06    -0.30   0.27  -0.05     0.00  -0.10   0.00
    10   1    -0.14  -0.04  -0.40     0.10   0.04   0.28    -0.02  -0.02  -0.08
    11   6     0.01   0.00  -0.01     0.02   0.00   0.04    -0.07   0.00   0.01
    12   8     0.02   0.02   0.01     0.03   0.00   0.05    -0.06   0.02   0.04
    13   7     0.00   0.08   0.00    -0.02  -0.07   0.05    -0.05  -0.05  -0.06
    14   1     0.01   0.13   0.11    -0.03  -0.11  -0.04    -0.02  -0.13  -0.23
    15   1     0.02   0.17  -0.08    -0.01  -0.14   0.10    -0.11  -0.19   0.08
    16  29    -0.02  -0.01  -0.02    -0.03   0.00  -0.02     0.23   0.05   0.00
    17   1     0.03  -0.03  -0.01     0.04  -0.06  -0.01    -0.05  -0.09   0.00
    18   1     0.05  -0.03  -0.12     0.13  -0.08  -0.10    -0.05  -0.08  -0.13
    19   1     0.22   0.03   0.01     0.27   0.00   0.01     0.18  -0.04   0.03
    20   6     0.08  -0.02   0.00     0.13  -0.04   0.00     0.01  -0.08   0.01
    21   6     0.01  -0.03  -0.01     0.02  -0.07  -0.01    -0.05  -0.09   0.00
    22   1    -0.08  -0.01  -0.05    -0.17   0.02  -0.08    -0.18  -0.02  -0.02
    23   6    -0.04   0.00  -0.05    -0.08   0.00  -0.07    -0.21   0.03  -0.03
    24   1    -0.06  -0.01  -0.05    -0.12  -0.03  -0.04    -0.41  -0.01  -0.11
    25   8     0.01   0.02   0.04     0.04   0.04   0.06    -0.05  -0.01   0.01
    26   6     0.00  -0.03   0.01     0.01  -0.04   0.01    -0.03  -0.08   0.01
    27   1     0.03  -0.01   0.11     0.10   0.01   0.11    -0.06  -0.10   0.16
    28   7    -0.05   0.05   0.02    -0.09   0.10   0.02    -0.02   0.00   0.06
    29   6     0.00   0.00   0.02     0.01  -0.01   0.01    -0.03  -0.04  -0.01
    30   8     0.00   0.01  -0.01     0.02   0.01  -0.03    -0.05   0.01  -0.04
    31   1     0.02   0.05   0.03     0.06   0.09   0.04    -0.07   0.04   0.00
    32   1    -0.01   0.04  -0.09    -0.02   0.06  -0.16    -0.18   0.25   0.02
    33  17     0.00  -0.01   0.00     0.00  -0.01   0.00     0.00  -0.01   0.00
    34   1    -0.01  -0.01   0.02     0.01   0.04   0.00    -0.09   0.01   0.00
    35   1     0.02  -0.03   0.00    -0.04   0.04   0.01    -0.08  -0.01   0.00
    36   8     0.05  -0.03  -0.04     0.04   0.02   0.02    -0.09  -0.01   0.02
    37   1     0.02  -0.03  -0.08     0.03   0.01   0.00    -0.07   0.00   0.04
    38   1     0.06  -0.02   0.00     0.11  -0.02  -0.02     0.02  -0.08  -0.01
    39   1    -0.10   0.13  -0.06    -0.17   0.24  -0.12    -0.11   0.11  -0.05
    40   1    -0.07   0.09   0.12    -0.15   0.17   0.21    -0.03   0.07   0.22
                     22                     23                     24
                      A                      A                      A
 Frequencies --    295.6883               309.6006               315.0961
 Red. masses --      1.7813                 2.1030                 1.6362
 Frc consts  --      0.0918                 0.1188                 0.0957
 IR Inten    --      5.3998                11.0349                 4.0029
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.03  -0.03     0.03   0.00  -0.04     0.00   0.06   0.01
     2   6     0.05   0.03  -0.02     0.02  -0.02  -0.01     0.02   0.08   0.00
     3   6     0.02  -0.05   0.01     0.01  -0.06   0.01    -0.01  -0.08   0.00
     4   1     0.15  -0.36  -0.34    -0.03   0.21   0.44     0.04   0.01   0.24
     5   1    -0.21  -0.27   0.43     0.17   0.14  -0.43    -0.03   0.00  -0.26
     6   1     0.09   0.40   0.00    -0.12  -0.56   0.03    -0.07  -0.37   0.01
     7   6    -0.01   0.09  -0.03     0.04  -0.01   0.04    -0.02   0.12   0.00
     8   1    -0.04   0.21   0.08     0.01   0.02   0.12    -0.12   0.33   0.31
     9   1     0.10   0.00  -0.02     0.13   0.00   0.04     0.30  -0.11   0.04
    10   1    -0.15   0.07  -0.14     0.01  -0.01   0.02    -0.25   0.10  -0.31
    11   6    -0.01   0.01  -0.02    -0.02   0.00  -0.06     0.00   0.03   0.02
    12   8    -0.02   0.00  -0.04    -0.03  -0.01  -0.09     0.01  -0.02   0.04
    13   7    -0.01  -0.06  -0.02     0.03   0.05  -0.04    -0.03  -0.10   0.00
    14   1    -0.04  -0.10  -0.10     0.03   0.08   0.04    -0.07  -0.19  -0.18
    15   1    -0.01  -0.13   0.04     0.03   0.10  -0.09    -0.02  -0.25   0.12
    16  29     0.00   0.00   0.06    -0.01   0.00   0.08     0.01  -0.01  -0.03
    17   1    -0.02  -0.01  -0.01    -0.03  -0.02  -0.02     0.01   0.02   0.01
    18   1     0.01  -0.03   0.03     0.00  -0.03   0.03     0.00   0.02  -0.01
    19   1     0.01  -0.05   0.01     0.00  -0.06   0.01    -0.01   0.03   0.00
    20   6     0.00  -0.03   0.01    -0.01  -0.03   0.01     0.00   0.02   0.00
    21   6    -0.02  -0.02  -0.01    -0.02  -0.02  -0.02     0.01   0.02   0.01
    22   1    -0.10   0.06  -0.02    -0.09   0.06  -0.01     0.04  -0.02   0.01
    23   6    -0.05   0.01  -0.02    -0.06   0.01  -0.01     0.03  -0.01   0.01
    24   1    -0.07  -0.01   0.04    -0.10  -0.01   0.04     0.06   0.01  -0.01
    25   8     0.06   0.04   0.01     0.07   0.04   0.01    -0.02  -0.02  -0.01
    26   6     0.00  -0.02  -0.03     0.00  -0.02  -0.03     0.00   0.01   0.01
    27   1     0.00   0.00   0.02    -0.01  -0.02   0.03     0.00   0.01  -0.01
    28   7    -0.01  -0.01  -0.03     0.00   0.00  -0.02     0.01  -0.02   0.00
    29   6     0.02   0.00  -0.04     0.03   0.01  -0.04    -0.01   0.00   0.01
    30   8     0.03   0.02  -0.06     0.03   0.02  -0.06    -0.01  -0.01   0.02
    31   1     0.10   0.07  -0.01     0.11   0.08  -0.02    -0.04  -0.03   0.00
    32   1    -0.03   0.02  -0.07    -0.04   0.04  -0.05     0.02  -0.03   0.02
    33  17     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.01   0.00
    34   1     0.07   0.02  -0.02     0.01  -0.04  -0.01     0.01   0.10  -0.01
    35   1    -0.01   0.06  -0.03     0.06  -0.02  -0.02    -0.06   0.11  -0.01
    36   8    -0.04  -0.02   0.02    -0.07   0.02  -0.01     0.02   0.00   0.00
    37   1    -0.02   0.00   0.06    -0.04  -0.01   0.06     0.01   0.02  -0.02
    38   1     0.00  -0.02  -0.02     0.01  -0.02  -0.03    -0.02   0.00   0.02
    39   1     0.00   0.00  -0.03     0.03   0.01  -0.02     0.00  -0.04   0.02
    40   1    -0.01   0.00  -0.02     0.00   0.00  -0.02     0.01  -0.03  -0.02
                     25                     26                     27
                      A                      A                      A
 Frequencies --    363.8582               378.4294               410.7498
 Red. masses --      3.0393                 2.8903                 2.8640
 Frc consts  --      0.2371                 0.2439                 0.2847
 IR Inten    --      8.2955                 4.5028                 3.1065
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.01  -0.01     0.07  -0.06  -0.03     0.00  -0.04   0.06
     2   6     0.00  -0.01   0.00    -0.05  -0.07  -0.01     0.04  -0.03   0.09
     3   6     0.00   0.02   0.00    -0.02   0.19  -0.03     0.10   0.05  -0.02
     4   1    -0.02   0.04   0.00    -0.23   0.38  -0.03    -0.03   0.14  -0.10
     5   1     0.03   0.03   0.00     0.26   0.29  -0.05     0.18   0.11  -0.11
     6   1    -0.01   0.02   0.00    -0.01   0.19  -0.03     0.25   0.03  -0.03
     7   6    -0.01  -0.01   0.00    -0.16   0.01  -0.01    -0.11   0.04  -0.02
     8   1    -0.01  -0.01   0.00    -0.17   0.22   0.07    -0.08   0.25  -0.07
     9   1    -0.01   0.00   0.00    -0.06  -0.09   0.00    -0.16  -0.08  -0.02
    10   1    -0.01  -0.01   0.01    -0.37  -0.03  -0.16    -0.30  -0.01  -0.13
    11   6     0.00   0.00  -0.01     0.12  -0.02  -0.01    -0.07  -0.03   0.02
    12   8     0.00   0.00  -0.02     0.08  -0.03  -0.11    -0.05   0.02   0.07
    13   7     0.01   0.00  -0.01     0.04  -0.09   0.03     0.09  -0.02  -0.05
    14   1     0.02  -0.01  -0.03     0.02  -0.11  -0.02     0.13   0.00   0.00
    15   1    -0.01  -0.01   0.01     0.04  -0.12   0.05     0.15   0.02  -0.10
    16  29     0.03   0.01   0.02    -0.02   0.00   0.01    -0.01   0.00   0.00
    17   1    -0.10   0.08  -0.04     0.00  -0.01   0.00     0.05   0.04  -0.08
    18   1     0.27  -0.02   0.01     0.00   0.00   0.00    -0.18   0.09   0.09
    19   1     0.11   0.14  -0.01     0.00   0.00   0.00    -0.07  -0.19   0.03
    20   6     0.10   0.12  -0.01     0.00   0.00   0.00    -0.06  -0.05   0.02
    21   6    -0.07   0.06  -0.04     0.00   0.00   0.00     0.06   0.02  -0.08
    22   1     0.11  -0.11  -0.01    -0.01   0.00   0.00     0.13   0.23   0.03
    23   6     0.14  -0.12  -0.01    -0.01   0.00   0.00     0.05   0.10   0.02
    24   1     0.46  -0.05   0.07    -0.02   0.00  -0.01    -0.04   0.05   0.10
    25   8     0.01   0.00   0.15     0.01   0.00  -0.02     0.01   0.02   0.10
    26   6    -0.12  -0.01  -0.03     0.01   0.00   0.00     0.02  -0.05  -0.04
    27   1     0.17   0.33  -0.03     0.00  -0.01   0.00    -0.10  -0.16   0.06
    28   7    -0.08  -0.02   0.02     0.00   0.00  -0.02     0.06   0.02   0.05
    29   6    -0.11  -0.05  -0.02     0.01   0.01   0.00    -0.04  -0.07  -0.01
    30   8    -0.07  -0.05  -0.13     0.01   0.01   0.01    -0.06  -0.02  -0.07
    31   1     0.19   0.08   0.08     0.00  -0.01  -0.01     0.06   0.19   0.05
    32   1     0.08  -0.47  -0.05     0.00   0.02   0.00     0.03   0.13   0.08
    33  17     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    34   1     0.00  -0.02   0.00    -0.06  -0.11  -0.01     0.04  -0.01   0.08
    35   1     0.01  -0.02  -0.01     0.07  -0.12  -0.12     0.05  -0.03   0.15
    36   8    -0.02   0.00   0.01     0.01   0.03   0.15     0.01  -0.01  -0.12
    37   1     0.00   0.00   0.04     0.10   0.04   0.31    -0.06  -0.06  -0.24
    38   1    -0.17  -0.01  -0.07     0.01   0.00   0.01     0.01  -0.05  -0.11
    39   1    -0.10  -0.01   0.01     0.02  -0.03   0.01     0.08   0.09   0.00
    40   1    -0.04   0.00   0.04    -0.01  -0.02  -0.05     0.05   0.04   0.12
                     28                     29                     30
                      A                      A                      A
 Frequencies --    416.8553               461.3987               468.6191
 Red. masses --      2.9067                 2.6665                 2.4279
 Frc consts  --      0.2976                 0.3345                 0.3141
 IR Inten    --      7.8913                 5.6167                26.5548
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.04  -0.05    -0.03  -0.13  -0.01     0.01   0.02   0.00
     2   6    -0.04   0.03  -0.08     0.08  -0.07  -0.12    -0.01   0.01   0.02
     3   6    -0.11  -0.03   0.01     0.07   0.00   0.03     0.00   0.00  -0.01
     4   1     0.00  -0.10   0.08     0.09   0.01   0.10    -0.01   0.00  -0.02
     5   1    -0.16  -0.08   0.09     0.15   0.00   0.11    -0.02   0.00  -0.02
     6   1    -0.24  -0.01   0.02    -0.08   0.02   0.04     0.03   0.00  -0.01
     7   6     0.09  -0.03   0.02     0.00   0.12   0.00     0.00  -0.02   0.00
     8   1     0.06  -0.22   0.07    -0.02   0.28   0.10     0.00  -0.04  -0.03
     9   1     0.14   0.06   0.01     0.13   0.27   0.00    -0.04  -0.05   0.00
    10   1     0.25   0.01   0.10    -0.25   0.01   0.10     0.03   0.00  -0.02
    11   6     0.07   0.03  -0.01    -0.02  -0.12   0.00     0.00   0.02   0.00
    12   8     0.05  -0.02  -0.05    -0.02   0.03  -0.03     0.00  -0.01   0.00
    13   7    -0.07   0.00   0.04    -0.11   0.02   0.17     0.02   0.00  -0.04
    14   1    -0.10  -0.04  -0.04    -0.12   0.17   0.49     0.04  -0.03  -0.11
    15   1    -0.11  -0.06   0.10    -0.17   0.29  -0.07     0.02  -0.06   0.02
    16  29    -0.01   0.00  -0.02     0.03   0.01  -0.02    -0.01   0.00   0.01
    17   1     0.08   0.04  -0.09     0.03   0.02   0.03     0.06   0.07   0.17
    18   1    -0.21   0.11   0.10    -0.04   0.04  -0.02    -0.12   0.11  -0.15
    19   1    -0.09  -0.21   0.03    -0.05   0.06  -0.01    -0.19   0.36  -0.06
    20   6    -0.07  -0.06   0.02    -0.02   0.02  -0.01    -0.06   0.11  -0.03
    21   6     0.08   0.03  -0.09     0.02   0.01   0.03     0.04   0.05   0.18
    22   1     0.16   0.26   0.03    -0.01  -0.02  -0.01    -0.12  -0.18  -0.04
    23   6     0.07   0.12   0.02     0.02   0.01  -0.01     0.02  -0.01  -0.02
    24   1    -0.03   0.06   0.11     0.03   0.02  -0.02     0.11   0.05  -0.13
    25   8    -0.01   0.01   0.11    -0.01   0.00   0.00    -0.01   0.02  -0.07
    26   6     0.03  -0.06  -0.04     0.01  -0.03   0.01     0.06  -0.14   0.03
    27   1    -0.12  -0.20   0.06    -0.02  -0.04  -0.04    -0.03  -0.10  -0.20
    28   7     0.05   0.02   0.06    -0.01  -0.01   0.00    -0.02  -0.03   0.05
    29   6    -0.04  -0.09   0.00     0.02  -0.03   0.00     0.09  -0.13  -0.03
    30   8    -0.06  -0.02  -0.07     0.00   0.00  -0.01     0.00   0.05  -0.07
    31   1     0.04   0.21   0.06    -0.07   0.08   0.00    -0.27   0.36  -0.05
    32   1     0.05   0.15   0.09     0.02   0.01  -0.02     0.08   0.00  -0.13
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.05   0.02  -0.08     0.11  -0.09  -0.12    -0.01   0.01   0.02
    35   1    -0.04   0.03  -0.14    -0.11  -0.03   0.00     0.02   0.00   0.00
    36   8     0.00   0.01   0.11    -0.04   0.05  -0.03     0.00  -0.01   0.01
    37   1     0.07   0.06   0.22    -0.02  -0.23   0.03     0.00   0.04   0.00
    38   1     0.02  -0.05  -0.12    -0.01  -0.03  -0.02    -0.05  -0.13  -0.12
    39   1     0.03   0.13  -0.03    -0.07   0.04  -0.05    -0.15   0.17  -0.15
    40   1     0.03   0.07   0.17    -0.03   0.02   0.08    -0.08   0.07   0.33
                     31                     32                     33
                      A                      A                      A
 Frequencies --    489.5678               540.0598               558.9350
 Red. masses --      3.1320                 3.9322                 3.0531
 Frc consts  --      0.4423                 0.6757                 0.5620
 IR Inten    --     37.5272                 5.9881                26.9356
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.09  -0.02    -0.01   0.00   0.01     0.04   0.02   0.06
     2   6     0.02   0.02   0.21     0.00   0.01   0.01    -0.03   0.04   0.01
     3   6     0.14  -0.05   0.01     0.00   0.00   0.00    -0.06   0.02  -0.01
     4   1     0.07  -0.06  -0.12     0.01  -0.01   0.00    -0.05   0.00  -0.01
     5   1     0.00  -0.04  -0.19    -0.02  -0.01  -0.01    -0.08   0.01   0.00
     6   1     0.43  -0.13  -0.01     0.02  -0.01   0.00    -0.07   0.02  -0.01
     7   6    -0.06  -0.07  -0.01     0.00   0.00   0.00     0.01   0.01   0.00
     8   1     0.01   0.02  -0.18     0.00   0.01   0.00     0.01  -0.06   0.01
     9   1    -0.26  -0.33   0.01     0.00  -0.02   0.00     0.02  -0.01   0.00
    10   1    -0.04  -0.02  -0.21     0.00   0.01  -0.02     0.09   0.04  -0.02
    11   6     0.03   0.11  -0.09     0.01   0.00   0.00    -0.01  -0.01  -0.01
    12   8     0.00  -0.06  -0.13     0.00  -0.01  -0.02    -0.03  -0.01  -0.06
    13   7    -0.15   0.03   0.13    -0.03  -0.03   0.04     0.06  -0.05   0.09
    14   1    -0.23   0.08   0.22    -0.09   0.03   0.15    -0.02  -0.03   0.14
    15   1    -0.18   0.11   0.07     0.04   0.07  -0.06     0.11  -0.02   0.05
    16  29     0.02   0.01  -0.01    -0.03  -0.01  -0.03     0.01   0.00  -0.01
    17   1     0.02   0.00  -0.01    -0.12  -0.02   0.03    -0.12   0.01   0.06
    18   1    -0.02   0.01   0.01     0.12  -0.09  -0.04     0.04  -0.03  -0.05
    19   1     0.00  -0.02   0.00     0.03   0.10   0.00    -0.05   0.16  -0.01
    20   6     0.00  -0.01   0.00     0.00   0.03   0.01    -0.02   0.04   0.00
    21   6     0.01   0.00  -0.01    -0.09  -0.02   0.03    -0.04   0.00   0.06
    22   1     0.02   0.03   0.00    -0.17  -0.15   0.02    -0.18  -0.13  -0.01
    23   6     0.02   0.01   0.00    -0.12  -0.10   0.02    -0.08  -0.06   0.00
    24   1     0.01   0.01   0.01    -0.09  -0.08  -0.02    -0.06  -0.04  -0.04
    25   8    -0.01   0.00   0.01     0.02   0.01  -0.05     0.02   0.01   0.13
    26   6     0.00  -0.01   0.00     0.00   0.06   0.00     0.07   0.01  -0.11
    27   1    -0.01  -0.02   0.00     0.04   0.15   0.00     0.01   0.05  -0.07
    28   7    -0.02   0.00  -0.02     0.26   0.08   0.28     0.09   0.10  -0.16
    29   6     0.00  -0.01   0.01    -0.02   0.01  -0.06     0.01  -0.11   0.02
    30   8     0.00  -0.01   0.01     0.01   0.00  -0.14    -0.08  -0.01   0.10
    31   1    -0.01   0.01   0.01     0.09  -0.07  -0.05    -0.06   0.50   0.05
    32   1     0.01   0.02   0.01    -0.10  -0.09  -0.01    -0.03  -0.03  -0.08
    33  17     0.00  -0.01   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    34   1     0.03   0.01   0.21     0.00   0.01   0.01    -0.05   0.08   0.00
    35   1    -0.08   0.02  -0.21    -0.03   0.01  -0.03     0.04   0.02   0.07
    36   8    -0.02  -0.05   0.00     0.01   0.00   0.01     0.01  -0.01  -0.05
    37   1     0.00   0.24   0.01     0.01   0.03   0.00    -0.02  -0.05  -0.11
    38   1     0.00  -0.01   0.00     0.02   0.07  -0.05     0.07   0.03  -0.28
    39   1    -0.04   0.00  -0.03     0.48   0.05   0.39     0.32  -0.04   0.03
    40   1    -0.03   0.00   0.00     0.38   0.05   0.10     0.03  -0.05  -0.41
                     34                     35                     36
                      A                      A                      A
 Frequencies --    569.3725               575.4134               610.3331
 Red. masses --      3.3510                 1.2376                 2.0821
 Frc consts  --      0.6401                 0.2414                 0.4570
 IR Inten    --     57.1470               180.5957                74.5197
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.08   0.04   0.12    -0.03   0.02  -0.03     0.00   0.00  -0.01
     2   6    -0.06   0.09   0.04     0.00   0.02   0.04     0.00   0.00   0.00
     3   6    -0.11   0.04  -0.02     0.03   0.00   0.01     0.00   0.00   0.00
     4   1    -0.08   0.00  -0.04     0.04  -0.04  -0.04     0.00   0.00   0.00
     5   1    -0.16   0.02  -0.01    -0.02  -0.01  -0.01    -0.01   0.00   0.00
     6   1    -0.09   0.02  -0.02     0.10  -0.05   0.01     0.00   0.00   0.00
     7   6     0.02   0.01   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
     8   1     0.01  -0.13  -0.01     0.00   0.00  -0.03     0.00   0.00   0.00
     9   1     0.01  -0.05   0.00    -0.05  -0.07   0.01     0.00  -0.01   0.00
    10   1     0.19   0.08  -0.05     0.00   0.00  -0.04     0.01   0.00   0.00
    11   6    -0.02  -0.04  -0.02     0.02  -0.01   0.00     0.00   0.01   0.00
    12   8    -0.07  -0.03  -0.15     0.02  -0.03   0.02     0.00   0.00   0.01
    13   7     0.12  -0.06   0.19    -0.04   0.03  -0.06     0.00  -0.02  -0.01
    14   1     0.07  -0.11   0.09    -0.01   0.01  -0.10    -0.05   0.02   0.07
    15   1     0.12  -0.13   0.26    -0.05  -0.01  -0.02     0.05   0.04  -0.08
    16  29     0.00   0.01   0.01     0.00   0.00   0.00     0.01   0.00   0.01
    17   1     0.06   0.00  -0.02    -0.01   0.00   0.00     0.11  -0.04   0.15
    18   1    -0.02   0.02   0.02     0.01   0.00   0.00    -0.06   0.01  -0.07
    19   1     0.02  -0.07   0.00     0.00   0.01   0.00    -0.09   0.13  -0.02
    20   6     0.01  -0.02   0.00     0.00   0.00   0.00     0.01  -0.03   0.00
    21   6     0.02   0.00  -0.02    -0.01   0.00   0.00     0.11  -0.02   0.15
    22   1     0.08   0.06   0.00    -0.02  -0.01   0.00    -0.14  -0.08  -0.03
    23   6     0.04   0.03   0.00    -0.01  -0.01   0.00     0.03   0.03  -0.01
    24   1     0.03   0.02   0.02    -0.01  -0.01   0.00    -0.05   0.03  -0.09
    25   8    -0.01   0.00  -0.06     0.00   0.00   0.01    -0.06   0.00   0.03
    26   6    -0.03  -0.01   0.05     0.01   0.00  -0.01     0.04   0.03   0.05
    27   1    -0.01  -0.03   0.03     0.00   0.01   0.00     0.02  -0.22  -0.12
    28   7    -0.05  -0.05   0.07     0.01   0.01  -0.01    -0.05   0.08  -0.04
    29   6     0.00   0.05  -0.01     0.00  -0.01   0.00    -0.07   0.01   0.00
    30   8     0.04   0.00  -0.05    -0.01   0.00   0.01    -0.03  -0.02  -0.14
    31   1     0.04  -0.25  -0.03    -0.01   0.05   0.00     0.24  -0.47   0.04
    32   1     0.02   0.02   0.03    -0.01   0.00   0.00     0.13   0.21  -0.13
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.10   0.16   0.03     0.02  -0.02   0.04     0.00   0.00   0.00
    35   1     0.10   0.05   0.17    -0.03   0.02  -0.03     0.00   0.00  -0.01
    36   8     0.01   0.01  -0.12     0.00   0.07   0.01     0.00   0.00   0.00
    37   1    -0.02  -0.56  -0.13     0.09  -0.93   0.25     0.01  -0.02   0.02
    38   1    -0.04  -0.02   0.14     0.01   0.01  -0.03     0.10   0.04   0.06
    39   1    -0.17   0.02  -0.02     0.03   0.00   0.00     0.21  -0.16   0.23
    40   1    -0.04   0.01   0.19     0.02   0.00  -0.03    -0.17  -0.17  -0.41
                     37                     38                     39
                      A                      A                      A
 Frequencies --    625.0940               640.7488               692.3614
 Red. masses --      1.4904                 1.4087                 2.1282
 Frc consts  --      0.3431                 0.3407                 0.6011
 IR Inten    --     66.8234                16.0759               195.6213
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.01     0.00   0.00   0.01     0.01   0.01  -0.02
     2   6     0.02  -0.03  -0.02     0.01  -0.02  -0.02     0.00   0.00   0.00
     3   6     0.03   0.00   0.01     0.02   0.00   0.01    -0.01   0.00   0.00
     4   1     0.01   0.02   0.01     0.01   0.01   0.01    -0.01   0.00   0.00
     5   1     0.08   0.01   0.03     0.05   0.00   0.02    -0.01   0.00   0.00
     6   1     0.00   0.02   0.01     0.00   0.01   0.01    -0.01   0.00   0.00
     7   6    -0.02   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
     8   1    -0.03   0.01   0.03    -0.02   0.01   0.02     0.00   0.00  -0.01
     9   1     0.01   0.03   0.00     0.01   0.02   0.00    -0.01  -0.01   0.00
    10   1    -0.08  -0.03   0.02    -0.05  -0.02   0.02     0.02   0.01  -0.01
    11   6    -0.01  -0.02   0.00     0.00  -0.01   0.00     0.00   0.02  -0.01
    12   8    -0.01   0.01  -0.02    -0.01   0.01  -0.02     0.01   0.00   0.02
    13   7     0.00   0.12   0.05     0.00   0.08   0.03     0.01  -0.03   0.00
    14   1     0.22  -0.12  -0.45     0.15  -0.08  -0.32    -0.06   0.03   0.13
    15   1    -0.31  -0.26   0.42    -0.21  -0.18   0.29     0.06   0.06  -0.09
    16  29    -0.01  -0.01   0.00     0.00  -0.01   0.00    -0.01   0.01   0.01
    17   1    -0.03   0.00   0.04     0.04  -0.02  -0.01     0.02  -0.04   0.05
    18   1     0.00   0.00  -0.03     0.01  -0.02   0.01     0.02  -0.05  -0.02
    19   1    -0.03   0.07   0.00     0.03  -0.06   0.00     0.00   0.01   0.00
    20   6     0.00   0.01   0.00     0.01  -0.02   0.00     0.02  -0.04   0.00
    21   6     0.01  -0.01   0.04     0.01   0.00  -0.01     0.04  -0.02   0.05
    22   1    -0.08  -0.06   0.00     0.04   0.04   0.00    -0.10  -0.05   0.00
    23   6    -0.02  -0.02   0.01     0.02   0.01   0.00    -0.01  -0.01   0.01
    24   1    -0.04  -0.01  -0.03     0.00   0.01   0.01    -0.07  -0.01  -0.03
    25   8    -0.02   0.02   0.04     0.01  -0.05  -0.02    -0.01  -0.10   0.04
    26   6     0.03   0.01  -0.02    -0.03   0.04   0.04     0.01   0.13   0.05
    27   1     0.01  -0.02  -0.04     0.00   0.00   0.03     0.03  -0.05  -0.02
    28   7     0.08  -0.02  -0.04    -0.06   0.06   0.04     0.08  -0.06  -0.08
    29   6    -0.03   0.01   0.00     0.01   0.00   0.01    -0.09   0.09   0.03
    30   8    -0.03  -0.01   0.00     0.03   0.00  -0.04     0.02  -0.05  -0.09
    31   1     0.25  -0.32   0.02    -0.40   0.49   0.00    -0.40   0.47   0.05
    32   1     0.01   0.03  -0.04     0.01   0.02   0.02     0.05   0.10  -0.06
    33  17     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    34   1     0.02  -0.03  -0.02     0.01  -0.02  -0.02     0.00   0.00   0.00
    35   1     0.02  -0.01   0.03     0.01   0.00   0.03     0.01   0.00  -0.03
    36   8     0.00   0.00  -0.01     0.00   0.00  -0.01    -0.01   0.00   0.00
    37   1    -0.02   0.04  -0.04    -0.01   0.02  -0.03     0.00  -0.02   0.02
    38   1     0.04   0.01  -0.01    -0.01   0.04   0.02     0.04   0.12   0.18
    39   1    -0.14   0.08  -0.20     0.19  -0.14   0.28    -0.36   0.02  -0.31
    40   1     0.16   0.13   0.18    -0.12  -0.14  -0.29     0.27   0.19   0.24
                     40                     41                     42
                      A                      A                      A
 Frequencies --    722.4256               776.4155               795.9440
 Red. masses --      4.9558                 3.5904                 4.4081
 Frc consts  --      1.5239                 1.2752                 1.6454
 IR Inten    --      9.5334               110.8500                22.4514
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.18   0.15  -0.15     0.00   0.02   0.01     0.06  -0.10  -0.12
     2   6     0.03  -0.13  -0.11     0.00  -0.02  -0.02    -0.03   0.10   0.13
     3   6     0.02  -0.01  -0.01     0.01   0.00   0.00    -0.07   0.03   0.00
     4   1    -0.05   0.10   0.06     0.01   0.01   0.01    -0.05  -0.05  -0.10
     5   1     0.30   0.03   0.17     0.05   0.00   0.03    -0.32   0.01  -0.20
     6   1    -0.19   0.11   0.00    -0.03   0.01   0.00     0.18  -0.10  -0.01
     7   6    -0.06  -0.09   0.02    -0.01  -0.01   0.00     0.05   0.08   0.00
     8   1    -0.08  -0.07   0.08    -0.01   0.00   0.02     0.09  -0.01  -0.13
     9   1     0.03   0.04   0.01     0.01   0.03   0.00    -0.09  -0.22   0.02
    10   1    -0.12  -0.13   0.10    -0.03  -0.03   0.03     0.24   0.20  -0.24
    11   6    -0.08   0.29  -0.12     0.00   0.03   0.01     0.02  -0.22  -0.15
    12   8     0.01  -0.04   0.21    -0.02  -0.01  -0.01     0.19   0.08   0.14
    13   7     0.09  -0.04   0.16    -0.01   0.00   0.00     0.06   0.01   0.07
    14   1    -0.20  -0.04   0.16    -0.01   0.00  -0.02     0.14  -0.02   0.00
    15   1     0.00  -0.05   0.19     0.02  -0.01   0.01    -0.21  -0.02   0.14
    16  29     0.00   0.00  -0.01     0.01   0.00  -0.01    -0.01   0.00  -0.01
    17   1     0.00   0.00  -0.01    -0.02   0.00   0.11     0.00   0.00   0.01
    18   1     0.00   0.01   0.01    -0.02  -0.04  -0.08     0.00  -0.01  -0.01
    19   1     0.01  -0.01   0.00    -0.08   0.12  -0.02    -0.01   0.01   0.00
    20   6     0.00   0.01   0.00     0.03  -0.05   0.01     0.00  -0.01   0.00
    21   6    -0.01   0.00  -0.02     0.06  -0.01   0.11     0.01   0.00   0.01
    22   1     0.02   0.01   0.00    -0.13  -0.07  -0.02    -0.01  -0.01   0.00
    23   6     0.00   0.00   0.00     0.05   0.04   0.00     0.01   0.01   0.00
    24   1     0.01   0.00   0.01     0.01   0.05  -0.09     0.00   0.01  -0.01
    25   8     0.00   0.01  -0.01     0.17   0.04  -0.07     0.02   0.01  -0.01
    26   6     0.00  -0.02   0.00    -0.06   0.02  -0.05    -0.01   0.00  -0.01
    27   1    -0.01   0.02   0.01     0.05  -0.22  -0.13     0.01  -0.03  -0.02
    28   7    -0.01   0.01   0.02    -0.05  -0.03   0.09    -0.01   0.01   0.02
    29   6     0.02  -0.02   0.00    -0.13   0.12  -0.19    -0.01   0.01  -0.03
    30   8     0.00   0.01   0.01    -0.13  -0.13   0.14    -0.02  -0.01   0.03
    31   1     0.02  -0.06   0.00     0.46   0.52  -0.26     0.07   0.06  -0.04
    32   1    -0.02  -0.03   0.02     0.15   0.17  -0.14     0.02   0.02  -0.02
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.03  -0.13  -0.12     0.00   0.00  -0.02     0.01  -0.08   0.16
    35   1     0.18   0.05  -0.31    -0.01   0.01   0.00     0.08  -0.10  -0.08
    36   8    -0.13  -0.06  -0.05     0.02   0.00   0.00    -0.22   0.01  -0.05
    37   1    -0.08  -0.36   0.07     0.00  -0.03  -0.03    -0.03   0.24   0.28
    38   1     0.00  -0.01  -0.02    -0.05   0.00   0.10    -0.01   0.00   0.00
    39   1     0.05  -0.01   0.05     0.01  -0.02   0.10     0.02  -0.01   0.04
    40   1    -0.04  -0.03  -0.04     0.00  -0.02   0.07    -0.01  -0.01  -0.02
                     43                     44                     45
                      A                      A                      A
 Frequencies --    853.9730               855.0119               930.7966
 Red. masses --      3.2086                 3.2122                 2.4990
 Frc consts  --      1.3786                 1.3835                 1.2756
 IR Inten    --      8.9114                 1.9824                 3.8926
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05  -0.14   0.04    -0.06  -0.16   0.04     0.02   0.00  -0.03
     2   6     0.00  -0.04   0.06     0.00  -0.04   0.07     0.00   0.00   0.01
     3   6    -0.07   0.01  -0.01    -0.08   0.01  -0.01    -0.01   0.00   0.00
     4   1    -0.13   0.02  -0.08    -0.14   0.02  -0.09    -0.02   0.01  -0.01
     5   1    -0.09   0.02  -0.07    -0.11   0.02  -0.08     0.00   0.00  -0.01
     6   1     0.02  -0.01  -0.01     0.03  -0.01  -0.02     0.01   0.00   0.00
     7   6     0.09   0.09  -0.05     0.11   0.10  -0.06     0.01   0.01   0.00
     8   1     0.12   0.19  -0.09     0.13   0.22  -0.10     0.02   0.01  -0.03
     9   1     0.06   0.13  -0.06     0.07   0.15  -0.06    -0.02  -0.03   0.00
    10   1    -0.01   0.05  -0.03    -0.01   0.06  -0.03     0.02   0.02  -0.03
    11   6     0.00   0.17  -0.03     0.00   0.20  -0.04    -0.01  -0.01   0.02
    12   8    -0.01  -0.05   0.00    -0.01  -0.05   0.01    -0.02   0.00   0.00
    13   7     0.01   0.01   0.00     0.01   0.01   0.01     0.00   0.00   0.00
    14   1     0.25   0.00  -0.01     0.29   0.00  -0.03    -0.03   0.01   0.02
    15   1    -0.10   0.04  -0.01    -0.12   0.03   0.01    -0.05   0.01   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.02  -0.02   0.07     0.02   0.02  -0.06     0.34  -0.22  -0.04
    18   1     0.15  -0.29  -0.09    -0.13   0.26   0.08    -0.08   0.28   0.22
    19   1     0.09  -0.10  -0.03    -0.08   0.09   0.03     0.09  -0.26   0.02
    20   6     0.03  -0.16  -0.03    -0.02   0.14   0.03    -0.01   0.12  -0.02
    21   6    -0.04   0.03   0.07     0.04  -0.03  -0.06     0.09  -0.02  -0.06
    22   1    -0.05  -0.03  -0.02     0.04   0.03   0.02    -0.02   0.03   0.02
    23   6     0.05   0.06   0.00    -0.05  -0.06   0.00    -0.05  -0.10   0.01
    24   1     0.09   0.11  -0.09    -0.08  -0.09   0.08    -0.25  -0.19   0.11
    25   8    -0.02   0.04  -0.01     0.02  -0.04   0.01     0.02   0.05  -0.04
    26   6    -0.10   0.14   0.00     0.09  -0.12   0.00     0.06   0.15   0.14
    27   1     0.06  -0.04  -0.03    -0.06   0.03   0.03    -0.11   0.19   0.21
    28   7     0.00  -0.02   0.01     0.00   0.02  -0.01    -0.03  -0.02   0.00
    29   6     0.10  -0.16   0.00    -0.08   0.14   0.00     0.04  -0.15  -0.06
    30   8    -0.02   0.04   0.01     0.02  -0.04  -0.01    -0.09  -0.02  -0.01
    31   1     0.04  -0.06  -0.01    -0.03   0.05   0.00     0.25   0.13  -0.13
    32   1     0.10   0.10  -0.08    -0.09  -0.09   0.07    -0.05   0.03   0.07
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.03   0.04   0.05     0.04   0.04   0.06     0.00  -0.05   0.01
    35   1     0.02  -0.33  -0.12     0.02  -0.38  -0.14     0.02   0.00  -0.03
    36   8     0.01  -0.03   0.01     0.01  -0.03   0.01     0.02   0.00   0.01
    37   1     0.01  -0.09   0.02     0.02  -0.10   0.03    -0.01   0.00  -0.04
    38   1    -0.30   0.14  -0.24     0.26  -0.13   0.21     0.04   0.14   0.12
    39   1    -0.14  -0.10   0.02     0.12   0.08  -0.01    -0.31  -0.19   0.02
    40   1     0.25   0.09   0.01    -0.22  -0.09  -0.01    -0.01  -0.03  -0.04
                     46                     47                     48
                      A                      A                      A
 Frequencies --    940.6207               975.4458               981.1082
 Red. masses --      2.6997                 1.1913                 1.1906
 Frc consts  --      1.4073                 0.6678                 0.6752
 IR Inten    --     25.3133                 2.4272                 0.8323
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.15   0.00   0.19     0.00   0.00   0.00     0.02   0.00  -0.04
     2   6    -0.02   0.06  -0.05     0.00   0.00   0.00    -0.03   0.01  -0.01
     3   6     0.08   0.01   0.01     0.00   0.00   0.00    -0.01  -0.01   0.08
     4   1     0.22  -0.06   0.10     0.01   0.00   0.00    -0.24   0.03  -0.25
     5   1    -0.01  -0.04   0.06    -0.01   0.00   0.00    -0.04   0.07  -0.21
     6   1    -0.03  -0.01   0.02     0.01   0.00   0.00     0.50  -0.03   0.04
     7   6    -0.06  -0.08  -0.02     0.00   0.00   0.00    -0.04  -0.01  -0.06
     8   1    -0.16  -0.10   0.23    -0.01  -0.01   0.01    -0.19  -0.23   0.29
     9   1     0.17   0.26  -0.03     0.01   0.00   0.00     0.34   0.26  -0.07
    10   1    -0.14  -0.16   0.26     0.00   0.00   0.01     0.11  -0.01   0.17
    11   6     0.05   0.06  -0.13     0.00   0.00   0.00    -0.01  -0.01   0.02
    12   8     0.14  -0.02  -0.01     0.00   0.00   0.00    -0.02   0.00   0.00
    13   7     0.02   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    14   1     0.19  -0.02  -0.04     0.00   0.00   0.00    -0.05   0.01   0.04
    15   1     0.31  -0.01  -0.04     0.00   0.00   0.00    -0.04   0.00   0.02
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.05  -0.04   0.00     0.11   0.35  -0.01     0.00   0.00   0.00
    18   1    -0.01   0.05   0.04     0.14  -0.31  -0.24     0.00   0.00   0.00
    19   1     0.01  -0.04   0.00    -0.03   0.44   0.03     0.00  -0.01   0.00
    20   6     0.00   0.02   0.00    -0.04  -0.02   0.06     0.00   0.00   0.00
    21   6     0.02   0.00  -0.01    -0.02  -0.03   0.00     0.00   0.00   0.00
    22   1    -0.01   0.00   0.00     0.28   0.39  -0.04     0.00  -0.01   0.00
    23   6    -0.01  -0.02   0.00     0.02  -0.02  -0.07     0.00   0.00   0.00
    24   1    -0.04  -0.03   0.01    -0.22  -0.19   0.25     0.01   0.01  -0.01
    25   8     0.00   0.01   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    26   6     0.01   0.02   0.02     0.02   0.02   0.04     0.00   0.00   0.00
    27   1    -0.02   0.02   0.03     0.09   0.09  -0.15     0.00   0.00   0.00
    28   7    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00  -0.02  -0.01     0.00  -0.02  -0.01     0.00   0.00   0.00
    30   8    -0.01   0.00   0.00    -0.02  -0.01   0.00     0.00   0.00   0.00
    31   1     0.03   0.02  -0.02     0.04   0.02  -0.02     0.00   0.00   0.00
    32   1     0.00   0.01   0.00    -0.08   0.06   0.18     0.00  -0.01   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.03   0.43  -0.10     0.00   0.01   0.00     0.37   0.10  -0.01
    35   1    -0.11  -0.03   0.23     0.00   0.00   0.00     0.03  -0.03  -0.05
    36   8    -0.11  -0.03  -0.05     0.00   0.00   0.00     0.01   0.00   0.01
    37   1     0.06   0.04   0.26     0.00   0.00   0.00    -0.01   0.00  -0.04
    38   1     0.00   0.02   0.01     0.07   0.02   0.05     0.00   0.00   0.00
    39   1    -0.03  -0.02   0.00    -0.06  -0.04   0.00     0.00   0.00   0.00
    40   1     0.01   0.00   0.00     0.02   0.00  -0.02    -0.01   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --    990.5518              1007.3224              1010.5932
 Red. masses --      2.1642                 1.5728                 1.9046
 Frc consts  --      1.2511                 0.9403                 1.1460
 IR Inten    --      9.8856                 4.2408                 3.4129
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.14  -0.10     0.00  -0.01   0.00     0.00   0.01   0.00
     2   6    -0.05   0.14  -0.06    -0.01   0.00   0.00     0.01   0.00   0.00
     3   6     0.11   0.09   0.01     0.01   0.00   0.00    -0.01   0.00   0.00
     4   1     0.56  -0.22   0.21     0.01   0.00   0.00     0.00  -0.01   0.00
     5   1    -0.35  -0.07  -0.03     0.01   0.00   0.00    -0.03   0.00  -0.01
     6   1    -0.05  -0.18   0.02     0.00   0.00   0.00    -0.01  -0.01   0.00
     7   6    -0.09  -0.03   0.03     0.00   0.00   0.00     0.01  -0.01   0.00
     8   1    -0.13  -0.22   0.10    -0.01  -0.02   0.01     0.01   0.04  -0.01
     9   1    -0.03  -0.11   0.04     0.01  -0.01   0.00    -0.01   0.02   0.00
    10   1     0.09   0.05  -0.03     0.03   0.02  -0.01    -0.05  -0.03   0.02
    11   6    -0.02   0.05   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    12   8    -0.06  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.06  -0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.20   0.01   0.10     0.01   0.00   0.00    -0.02   0.00   0.00
    15   1    -0.24   0.05   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00  -0.01   0.00    -0.11  -0.20  -0.01    -0.05  -0.25   0.03
    18   1     0.00   0.00   0.00     0.10  -0.07   0.04     0.23  -0.30   0.02
    19   1     0.00  -0.01   0.00     0.10   0.05   0.03     0.22  -0.10   0.01
    20   6     0.00   0.00   0.00    -0.07   0.07   0.01    -0.10  -0.02  -0.03
    21   6    -0.01   0.00   0.00     0.03  -0.09  -0.01    -0.12  -0.05   0.02
    22   1     0.01  -0.01   0.00    -0.24   0.07  -0.03     0.01  -0.05  -0.02
    23   6     0.00   0.01   0.00     0.11  -0.04   0.02     0.06   0.11  -0.01
    24   1     0.03   0.02  -0.01    -0.38  -0.18  -0.02     0.24   0.21  -0.15
    25   8     0.00   0.00   0.00    -0.01  -0.01   0.02     0.01   0.01  -0.02
    26   6     0.00  -0.01   0.01    -0.04   0.00  -0.09     0.09  -0.06   0.11
    27   1     0.00   0.00   0.00    -0.05   0.36   0.12    -0.07   0.54   0.20
    28   7     0.00   0.01   0.00    -0.04  -0.03   0.03     0.05   0.03  -0.03
    29   6     0.00   0.00   0.00     0.01   0.02   0.02    -0.02   0.00  -0.02
    30   8     0.00   0.00   0.00     0.03   0.02   0.01    -0.03  -0.03  -0.01
    31   1     0.00   0.00   0.00    -0.09  -0.05   0.05     0.11   0.06  -0.06
    32   1    -0.01  -0.02   0.00     0.34   0.52  -0.21     0.08   0.02  -0.09
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.07   0.05  -0.05    -0.01   0.00   0.00     0.02   0.01   0.00
    35   1     0.00  -0.22  -0.21     0.00  -0.01  -0.01     0.00   0.01   0.01
    36   8     0.05   0.00   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.01  -0.01  -0.08     0.00   0.00  -0.01     0.00   0.00   0.01
    38   1     0.01  -0.01   0.01    -0.08   0.01  -0.15     0.18  -0.06   0.25
    39   1    -0.01   0.00   0.00     0.08   0.02   0.04    -0.05   0.03  -0.07
    40   1    -0.02  -0.01  -0.01     0.07   0.03   0.04    -0.19  -0.08  -0.03
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1012.8483              1105.1726              1119.5103
 Red. masses --      1.4977                 2.7030                 3.6376
 Frc consts  --      0.9052                 1.9452                 2.6861
 IR Inten    --      1.7845                96.7566                28.1732
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.03   0.02     0.05  -0.01   0.01     0.33  -0.11   0.12
     2   6    -0.11   0.00  -0.01     0.01   0.01   0.00     0.08   0.08   0.05
     3   6     0.10  -0.09   0.01    -0.01   0.00  -0.01    -0.04   0.01  -0.06
     4   1    -0.12   0.13   0.05     0.00   0.00   0.01     0.01   0.04   0.08
     5   1     0.51   0.00   0.21    -0.01   0.00   0.00     0.02  -0.01   0.08
     6   1    -0.02   0.16   0.02    -0.02   0.00   0.00    -0.26   0.08  -0.05
     7   6    -0.03   0.11  -0.02    -0.01   0.00   0.00    -0.07  -0.03   0.00
     8   1    -0.08  -0.31   0.04    -0.02  -0.03   0.02    -0.14  -0.17   0.16
     9   1     0.11  -0.14   0.01     0.01  -0.01   0.00     0.10   0.02   0.01
    10   1     0.46   0.32  -0.21     0.02   0.01   0.01     0.09   0.00   0.09
    11   6     0.00   0.01  -0.01     0.00   0.01   0.00     0.00   0.03   0.01
    12   8     0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    13   7     0.00   0.00  -0.01    -0.03   0.00  -0.01    -0.22   0.01  -0.10
    14   1     0.05   0.01   0.01     0.02   0.00  -0.01    -0.07   0.04  -0.06
    15   1     0.00   0.01  -0.02    -0.01   0.02  -0.03    -0.33   0.09  -0.16
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00  -0.01   0.00    -0.38   0.10  -0.08     0.08  -0.02   0.02
    18   1     0.01  -0.02   0.00     0.00  -0.07  -0.09     0.01   0.01   0.02
    19   1     0.01  -0.01   0.00    -0.06   0.16   0.01     0.02  -0.03   0.00
    20   6     0.00   0.00   0.00    -0.01  -0.01   0.03     0.00   0.00  -0.01
    21   6    -0.01   0.00   0.00    -0.04  -0.01  -0.06     0.01   0.00   0.01
    22   1     0.01   0.00   0.00    -0.10  -0.17   0.02     0.03   0.03   0.00
    23   6     0.00   0.01   0.00    -0.02   0.05   0.03     0.00  -0.01  -0.01
    24   1     0.03   0.02  -0.01     0.16   0.15  -0.13    -0.02  -0.02   0.03
    25   8     0.00   0.00   0.00    -0.03  -0.02   0.04     0.00   0.00   0.00
    26   6     0.01   0.00   0.01     0.24   0.13  -0.12    -0.03  -0.02   0.02
    27   1     0.00   0.02   0.01     0.05  -0.02  -0.09    -0.01   0.02   0.02
    28   7     0.00   0.00   0.00    -0.14  -0.10   0.10     0.02   0.02  -0.02
    29   6     0.00   0.00   0.00     0.01  -0.02  -0.01     0.00   0.01   0.00
    30   8     0.00   0.00   0.00     0.01   0.01  -0.01     0.00   0.00   0.00
    31   1     0.01   0.01  -0.01     0.06   0.04   0.00    -0.01  -0.01   0.00
    32   1    -0.01  -0.02   0.00     0.00  -0.09  -0.08    -0.01   0.00   0.02
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.28  -0.03  -0.01     0.02   0.04   0.00     0.09   0.44   0.01
    35   1     0.00  -0.05   0.01     0.04  -0.01   0.01     0.38  -0.15   0.16
    36   8    -0.01   0.00   0.00     0.00   0.00   0.00    -0.03  -0.01  -0.03
    37   1     0.00  -0.01   0.02    -0.01   0.00  -0.01    -0.06  -0.03  -0.08
    38   1     0.02   0.00   0.02     0.62   0.17  -0.03    -0.10  -0.03   0.00
    39   1     0.00   0.00  -0.01    -0.13  -0.19   0.18     0.04   0.03  -0.02
    40   1    -0.02  -0.01   0.00     0.07  -0.03   0.06     0.00   0.01  -0.01
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1146.2466              1155.0416              1164.3571
 Red. masses --      1.4889                 2.0039                 1.4904
 Frc consts  --      1.1526                 1.5752                 1.1905
 IR Inten    --     78.7062                47.2565               216.1258
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.03   0.00     0.02   0.01   0.00     0.04   0.01   0.02
     2   6     0.13   0.02  -0.06    -0.04  -0.02   0.00    -0.06  -0.05  -0.03
     3   6    -0.06  -0.01   0.00     0.02   0.02   0.01     0.02   0.04   0.03
     4   1    -0.18   0.04  -0.11     0.08  -0.04   0.02     0.14  -0.08   0.00
     5   1    -0.01   0.03  -0.08    -0.06   0.00  -0.01    -0.16   0.00  -0.06
     6   1     0.02   0.04  -0.02     0.04  -0.05   0.01     0.11  -0.10   0.02
     7   6    -0.07   0.00   0.07     0.02   0.01  -0.02     0.02   0.02  -0.01
     8   1    -0.06  -0.21  -0.02     0.02   0.04  -0.01     0.03   0.02  -0.03
     9   1    -0.09  -0.28   0.09     0.02   0.05  -0.02     0.02   0.02  -0.01
    10   1     0.18   0.14  -0.14    -0.02  -0.01   0.00     0.03   0.03  -0.04
    11   6     0.00   0.04  -0.02     0.00  -0.01   0.01     0.01   0.00   0.01
    12   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7    -0.03   0.00   0.02    -0.02   0.01   0.01    -0.06   0.01   0.02
    14   1     0.51  -0.04  -0.04    -0.04  -0.02  -0.06     0.06  -0.06  -0.15
    15   1     0.16   0.11  -0.11     0.15  -0.02   0.01     0.40  -0.01  -0.03
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.08   0.00   0.02     0.27   0.25   0.06     0.21  -0.22   0.08
    18   1     0.03  -0.03   0.02     0.19  -0.26   0.04    -0.01   0.07   0.07
    19   1     0.04  -0.04   0.00     0.25  -0.23  -0.03     0.00  -0.02   0.01
    20   6    -0.01  -0.01  -0.01    -0.06  -0.08  -0.08    -0.01   0.04   0.00
    21   6     0.01   0.01   0.02     0.07   0.16   0.06     0.01  -0.10   0.06
    22   1     0.03   0.01   0.00    -0.04  -0.03   0.02     0.23   0.08  -0.02
    23   6    -0.01   0.00  -0.01    -0.05  -0.06   0.01    -0.01   0.05  -0.05
    24   1     0.01  -0.01   0.02    -0.11  -0.10   0.09     0.17   0.07   0.05
    25   8     0.00   0.00   0.00    -0.02  -0.02   0.02     0.00   0.00   0.00
    26   6     0.01   0.00   0.00     0.12   0.01  -0.04    -0.03   0.01  -0.02
    27   1    -0.01   0.06   0.03    -0.04   0.33   0.13    -0.05   0.05   0.07
    28   7    -0.01  -0.01  -0.01    -0.05  -0.04   0.01    -0.05  -0.02  -0.02
    29   6     0.00   0.01   0.00    -0.03   0.06  -0.01     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    31   1     0.01   0.00   0.00     0.05   0.02  -0.01    -0.01   0.00   0.01
    32   1    -0.03  -0.03   0.03    -0.09  -0.05   0.09    -0.13  -0.15   0.10
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.30  -0.14  -0.04    -0.07  -0.05   0.00    -0.07  -0.18  -0.01
    35   1    -0.31   0.35   0.06     0.08  -0.10  -0.05     0.09  -0.10  -0.07
    36   8     0.01  -0.01   0.00    -0.01   0.00   0.00    -0.01   0.00  -0.01
    37   1     0.03   0.00   0.04    -0.02   0.00  -0.03    -0.05  -0.01  -0.07
    38   1    -0.04   0.00  -0.02    -0.36  -0.04  -0.18     0.14   0.03  -0.04
    39   1     0.10   0.04   0.00     0.23   0.15  -0.02     0.29   0.03   0.07
    40   1     0.03   0.03   0.03    -0.18  -0.05   0.13     0.42   0.24   0.06
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1173.7147              1191.9232              1233.8492
 Red. masses --      1.5395                 1.3970                 1.4186
 Frc consts  --      1.2495                 1.1693                 1.2724
 IR Inten    --     29.6719                61.1672                69.5134
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.01   0.04     0.02   0.02  -0.08     0.01   0.01   0.00
     2   6    -0.04  -0.07  -0.06    -0.02   0.06   0.07    -0.01   0.00  -0.01
     3   6     0.02   0.06   0.04     0.01  -0.04  -0.03     0.00   0.00   0.01
     4   1     0.16  -0.12  -0.04    -0.05   0.07   0.07     0.00   0.00  -0.01
     5   1    -0.25   0.01  -0.12     0.19  -0.02   0.12     0.00   0.00  -0.01
     6   1     0.17  -0.15   0.03    -0.14   0.10  -0.02     0.03   0.00   0.01
     7   6     0.00   0.04   0.01     0.02  -0.04  -0.04     0.00   0.00   0.00
     8   1     0.02  -0.04  -0.06    -0.01   0.10   0.07     0.01   0.02  -0.01
     9   1     0.00  -0.07   0.01     0.05   0.17  -0.05    -0.01   0.01   0.00
    10   1     0.10   0.09  -0.11    -0.12  -0.12   0.15    -0.01  -0.01   0.00
    11   6     0.01   0.02   0.01     0.00  -0.05   0.02     0.00   0.00   0.00
    12   8     0.01   0.00   0.00    -0.03   0.01   0.01     0.00   0.00   0.00
    13   7    -0.08   0.01   0.01    -0.05  -0.01   0.05    -0.01   0.00   0.00
    14   1     0.07  -0.06  -0.17     0.55  -0.09  -0.14     0.10  -0.01  -0.02
    15   1     0.45  -0.01  -0.05     0.41   0.10  -0.12     0.06   0.02  -0.03
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.22   0.11  -0.08    -0.05   0.02  -0.02    -0.05  -0.14   0.09
    18   1    -0.04   0.01  -0.07    -0.01   0.01  -0.02     0.00   0.08   0.10
    19   1    -0.07   0.07   0.00    -0.02   0.02   0.00     0.03  -0.12  -0.02
    20   6     0.03  -0.02   0.02     0.01   0.00   0.01     0.00   0.02  -0.03
    21   6    -0.03   0.04  -0.07    -0.01   0.01  -0.02     0.00  -0.04   0.09
    22   1    -0.18  -0.06   0.01    -0.05  -0.02   0.00     0.22   0.16  -0.04
    23   6     0.03  -0.03   0.04     0.01  -0.01   0.01    -0.01   0.01  -0.07
    24   1    -0.11  -0.04  -0.06    -0.03  -0.01  -0.02     0.05  -0.02   0.11
    25   8     0.01   0.01  -0.01     0.00   0.00   0.00    -0.01  -0.01   0.01
    26   6    -0.01   0.00   0.04     0.00   0.00   0.02     0.01   0.00  -0.09
    27   1     0.05  -0.13  -0.09     0.01  -0.04  -0.03    -0.05   0.02   0.09
    28   7     0.05   0.02   0.00     0.01   0.00  -0.01     0.06   0.02   0.06
    29   6     0.01  -0.02   0.00     0.00  -0.01   0.00    -0.01   0.04  -0.01
    30   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.02   0.01   0.01
    31   1     0.01   0.01  -0.01     0.01   0.01  -0.01    -0.05  -0.03   0.03
    32   1     0.13   0.14  -0.10     0.03   0.03  -0.03    -0.10  -0.05   0.11
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.02  -0.29  -0.03    -0.05   0.19   0.05    -0.02  -0.01  -0.01
    35   1     0.09  -0.04   0.04    -0.06  -0.10  -0.41    -0.01   0.01  -0.02
    36   8    -0.02  -0.01  -0.01     0.01   0.01   0.00     0.00   0.00   0.00
    37   1    -0.05  -0.01  -0.07    -0.02  -0.01  -0.04    -0.02  -0.01  -0.03
    38   1    -0.06  -0.02   0.14    -0.01  -0.01   0.07    -0.01   0.04  -0.37
    39   1    -0.20  -0.01  -0.07     0.01   0.02  -0.02    -0.62  -0.23  -0.01
    40   1    -0.29  -0.16  -0.05    -0.05  -0.02   0.00    -0.29  -0.25  -0.17
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1248.0497              1250.0103              1260.6587
 Red. masses --      1.7594                 1.7948                 1.4078
 Frc consts  --      1.6147                 1.6523                 1.3182
 IR Inten    --     33.4163                62.8933               157.4538
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.02  -0.01    -0.01   0.01   0.00     0.05  -0.01   0.01
     2   6     0.07  -0.10   0.12     0.02  -0.04   0.04    -0.05   0.03  -0.05
     3   6    -0.01   0.05  -0.09     0.00   0.02  -0.03     0.01  -0.01   0.05
     4   1     0.20  -0.02   0.14     0.07  -0.01   0.04    -0.07   0.00  -0.06
     5   1    -0.18  -0.07   0.09    -0.07  -0.02   0.03     0.02   0.02  -0.06
     6   1    -0.35  -0.06  -0.06    -0.11  -0.03  -0.02     0.19   0.02   0.03
     7   6    -0.06   0.04  -0.07    -0.02   0.01  -0.03     0.03  -0.02   0.02
     8   1    -0.16  -0.21   0.16    -0.05  -0.06   0.05     0.07   0.11  -0.07
     9   1     0.30   0.07  -0.05     0.10   0.03  -0.02    -0.11   0.00   0.01
    10   1     0.24   0.11   0.08     0.08   0.04   0.03    -0.11  -0.06  -0.03
    11   6    -0.02  -0.02  -0.03    -0.01  -0.01  -0.01    -0.02  -0.01  -0.04
    12   8    -0.05   0.00   0.01    -0.02   0.00   0.00    -0.09   0.00   0.03
    13   7     0.01   0.02   0.01     0.00   0.00   0.01    -0.02  -0.01   0.00
    14   1    -0.14   0.01  -0.02     0.01   0.00  -0.01     0.10  -0.02  -0.01
    15   1     0.14  -0.05   0.05     0.07   0.00   0.00    -0.05   0.04  -0.04
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.07  -0.02   0.03     0.20  -0.01  -0.08    -0.01   0.01   0.00
    18   1    -0.04   0.08   0.03     0.11  -0.23  -0.10     0.00   0.00   0.00
    19   1    -0.03  -0.08  -0.01     0.08   0.26   0.05     0.00  -0.01   0.00
    20   6     0.02   0.01  -0.01    -0.08  -0.01   0.05     0.00   0.00   0.00
    21   6    -0.04   0.00   0.03     0.14  -0.01  -0.08     0.00   0.00   0.00
    22   1     0.05   0.10  -0.02    -0.09  -0.29   0.06     0.00   0.00   0.00
    23   6     0.02  -0.01  -0.02    -0.06   0.03   0.06     0.00   0.00   0.00
    24   1    -0.04  -0.04   0.04     0.15   0.13  -0.10     0.00   0.00   0.00
    25   8    -0.02  -0.01   0.01     0.08   0.04  -0.03     0.00   0.00   0.00
    26   6     0.01   0.02  -0.01    -0.04  -0.04  -0.01     0.00   0.00   0.00
    27   1    -0.01  -0.07   0.02     0.04   0.22  -0.06     0.00   0.00   0.00
    28   7     0.00  -0.01   0.00     0.01   0.02   0.01     0.00   0.00   0.00
    29   6     0.01   0.00  -0.01    -0.03   0.01   0.04     0.00   0.00   0.00
    30   8     0.01   0.01   0.00    -0.04  -0.02   0.00     0.00   0.00   0.00
    31   1     0.10   0.06  -0.04    -0.34  -0.21   0.14     0.00   0.00   0.00
    32   1     0.00   0.05   0.03    -0.04  -0.19  -0.07     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.15  -0.17   0.13     0.03  -0.07   0.04    -0.15   0.06  -0.06
    35   1     0.00  -0.02   0.01     0.00   0.01   0.00     0.05   0.05   0.10
    36   8     0.04   0.00  -0.02     0.01   0.00  -0.01     0.06  -0.01  -0.05
    37   1     0.27   0.10   0.39     0.09   0.03   0.12     0.49   0.19   0.73
    38   1    -0.03   0.00   0.06     0.04   0.01  -0.26     0.00   0.00   0.01
    39   1     0.06   0.05  -0.02    -0.29  -0.18   0.05     0.01   0.00   0.00
    40   1    -0.08  -0.03   0.04     0.13   0.02  -0.13     0.01   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1264.6520              1285.2936              1289.2247
 Red. masses --      1.6284                 1.3810                 1.2967
 Frc consts  --      1.5345                 1.3442                 1.2698
 IR Inten    --     74.8654                36.4525                43.8712
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.03   0.02   0.00    -0.04  -0.02   0.00
     2   6     0.00   0.01   0.00    -0.03  -0.03   0.03     0.04   0.03  -0.03
     3   6     0.00   0.00   0.00     0.01   0.02   0.01    -0.01  -0.02  -0.01
     4   1    -0.01   0.00   0.00     0.07  -0.03   0.02    -0.07   0.03  -0.02
     5   1     0.01   0.00   0.00    -0.08  -0.01   0.00     0.08   0.01   0.00
     6   1     0.01   0.01   0.00     0.02  -0.06   0.01    -0.03   0.06  -0.01
     7   6     0.00   0.00   0.00     0.01  -0.01  -0.05    -0.01   0.01   0.05
     8   1     0.01   0.00  -0.01    -0.02   0.03   0.05     0.02  -0.04  -0.05
     9   1    -0.02  -0.01   0.00     0.11   0.13  -0.05    -0.12  -0.15   0.06
    10   1    -0.01   0.00  -0.01     0.00  -0.03   0.07     0.02   0.05  -0.08
    11   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00  -0.01   0.00
    12   8     0.00   0.00   0.00     0.01   0.00  -0.01    -0.02   0.00   0.01
    13   7     0.00   0.00   0.00    -0.01  -0.03  -0.01     0.00   0.03   0.01
    14   1    -0.02   0.00   0.00     0.28   0.00   0.06    -0.29   0.00  -0.07
    15   1     0.00  -0.01   0.01    -0.24   0.10  -0.09     0.31  -0.10   0.09
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.18  -0.32  -0.05     0.09   0.18  -0.01     0.07   0.16  -0.01
    18   1     0.00  -0.08  -0.10     0.04  -0.05   0.00     0.04  -0.04   0.01
    19   1    -0.03   0.32   0.05     0.04  -0.06  -0.01     0.04  -0.06  -0.01
    20   6    -0.03   0.01   0.08    -0.01  -0.01  -0.02    -0.01   0.00  -0.02
    21   6     0.07  -0.07  -0.06     0.01   0.04  -0.01     0.01   0.03   0.00
    22   1     0.04  -0.13   0.02    -0.09  -0.05   0.02    -0.07  -0.04   0.01
    23   6    -0.04   0.04   0.01     0.00  -0.01   0.03     0.00  -0.01   0.02
    24   1     0.16   0.12  -0.06    -0.03  -0.01  -0.02    -0.02  -0.01  -0.02
    25   8    -0.09  -0.05   0.03    -0.07  -0.04   0.01    -0.05  -0.03   0.01
    26   6    -0.02   0.06  -0.02    -0.04  -0.07   0.02    -0.04  -0.06   0.01
    27   1     0.07   0.07  -0.11    -0.02   0.03   0.02    -0.02   0.03   0.02
    28   7     0.03  -0.01   0.01     0.00   0.03   0.00     0.00   0.03   0.00
    29   6     0.03   0.00  -0.05     0.01   0.01  -0.03     0.01   0.01  -0.02
    30   8     0.06   0.04   0.01     0.05   0.03   0.01     0.04   0.02   0.01
    31   1     0.40   0.24  -0.17     0.35   0.21  -0.16     0.26   0.15  -0.12
    32   1    -0.06  -0.17  -0.03     0.03   0.02  -0.02     0.02   0.02  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01   0.02  -0.01    -0.24  -0.18   0.05     0.28   0.19  -0.06
    35   1     0.01  -0.02   0.00    -0.15   0.33   0.14     0.18  -0.39  -0.18
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
    37   1     0.01   0.00   0.01    -0.03  -0.01  -0.05     0.05   0.01   0.07
    38   1    -0.42  -0.01   0.04     0.23  -0.03  -0.03     0.23  -0.02  -0.05
    39   1     0.07   0.13  -0.09    -0.20  -0.18   0.09    -0.22  -0.17   0.07
    40   1    -0.31  -0.14   0.07     0.28   0.11  -0.13     0.23   0.08  -0.12
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1349.1061              1359.2869              1389.6421
 Red. masses --      1.6124                 1.6548                 1.9845
 Frc consts  --      1.7291                 1.8014                 2.2579
 IR Inten    --      4.6325                81.2774               304.7220
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01  -0.12  -0.08     0.03  -0.07   0.05
     2   6     0.00   0.00   0.00    -0.04   0.11   0.03     0.01   0.10   0.00
     3   6     0.00   0.00   0.00     0.01  -0.04  -0.02     0.00  -0.02  -0.01
     4   1     0.00   0.00   0.00    -0.05   0.08   0.07    -0.06   0.05   0.03
     5   1     0.00   0.00   0.00     0.09  -0.02   0.04     0.05   0.00   0.01
     6   1     0.00   0.00   0.00    -0.06   0.11  -0.02     0.00   0.06  -0.01
     7   6     0.00   0.00   0.00     0.02  -0.04  -0.03     0.00  -0.03  -0.04
     8   1     0.00   0.00   0.00    -0.01   0.09   0.08    -0.06   0.02   0.13
     9   1     0.00  -0.01   0.00    -0.04   0.13  -0.04    -0.02   0.07  -0.04
    10   1     0.01   0.00   0.00    -0.08  -0.08   0.05    -0.04  -0.07   0.09
    11   6     0.00   0.00   0.00    -0.05   0.04  -0.07     0.10   0.05   0.17
    12   8     0.00   0.00   0.00     0.01  -0.01   0.01     0.00  -0.01  -0.02
    13   7     0.00   0.00   0.00    -0.02   0.04   0.03     0.03   0.04  -0.03
    14   1     0.01   0.00   0.00    -0.29  -0.03  -0.14    -0.28   0.04  -0.01
    15   1     0.00   0.00   0.00     0.38  -0.09   0.08     0.08  -0.09   0.09
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.15  -0.32  -0.03     0.01   0.00   0.00     0.01   0.00   0.00
    18   1    -0.08   0.05  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.16   0.08   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.04   0.00   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.11   0.01  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.06   0.05  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.03   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.08  -0.02  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.01   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.12  -0.04   0.10     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.04  -0.13  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    28   7    -0.03   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.05   0.05   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.10   0.04  -0.06     0.01   0.00   0.00     0.00   0.00   0.00
    32   1     0.04   0.04  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01   0.01   0.00     0.08  -0.34   0.09    -0.06  -0.57   0.09
    35   1     0.01  -0.02  -0.01     0.06   0.27   0.61    -0.39   0.10  -0.45
    36   8     0.00   0.00   0.00     0.04   0.00   0.05    -0.08  -0.03  -0.10
    37   1     0.00   0.00   0.00    -0.04  -0.03  -0.09     0.09   0.05   0.21
    38   1    -0.41   0.00  -0.66     0.01   0.00  -0.03     0.00   0.00  -0.02
    39   1    -0.05  -0.13   0.09    -0.01  -0.01   0.00    -0.02  -0.01   0.00
    40   1     0.23   0.13  -0.02     0.01   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1412.3836              1418.0425              1423.9373
 Red. masses --      1.3739                 1.3157                 1.3700
 Frc consts  --      1.6147                 1.5588                 1.6367
 IR Inten    --     32.0592                 6.3156                20.0501
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.05   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.13  -0.01   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
     3   6     0.01   0.00  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.15   0.00   0.17     0.01   0.00   0.01     0.00   0.00   0.00
     5   1     0.12  -0.04   0.16     0.00   0.00   0.01     0.00   0.00   0.00
     6   1    -0.04  -0.01  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.03   0.00   0.03     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.06   0.07  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.09   0.04   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.03   0.02  -0.12     0.00   0.00  -0.01     0.00   0.00   0.00
    11   6     0.03   0.02   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   7    -0.01  -0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.21   0.00   0.06     0.01   0.00   0.00     0.00   0.00   0.00
    15   1    -0.19   0.06  -0.05    -0.01   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.03  -0.03   0.00     0.54   0.64  -0.01     0.64  -0.45   0.04
    18   1     0.00   0.00   0.00    -0.06   0.12   0.05     0.02  -0.11  -0.17
    19   1     0.00   0.00   0.00    -0.09  -0.02  -0.04    -0.02  -0.05   0.04
    20   6     0.00   0.00   0.00     0.02   0.01  -0.03     0.01   0.00   0.05
    21   6     0.00   0.00   0.00    -0.07  -0.12  -0.01    -0.07   0.10  -0.01
    22   1     0.00   0.00   0.00    -0.01  -0.03   0.06    -0.08   0.10   0.00
    23   6     0.00   0.00   0.00     0.00   0.01   0.06     0.01  -0.03   0.02
    24   1     0.00   0.00   0.01     0.10   0.12  -0.17    -0.02  -0.01  -0.07
    25   8     0.00   0.00   0.00     0.00   0.00   0.01    -0.01   0.00   0.04
    26   6     0.00   0.00   0.00    -0.01   0.03   0.01    -0.03   0.00  -0.04
    27   1     0.00   0.00   0.00    -0.05   0.03   0.12     0.06  -0.12  -0.13
    28   7     0.00   0.00   0.00     0.02  -0.02   0.00     0.01  -0.02   0.01
    29   6     0.00   0.00   0.00     0.00   0.01  -0.01     0.03   0.01  -0.08
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    31   1     0.00   0.00   0.00    -0.03  -0.02   0.02    -0.18  -0.10   0.10
    32   1    -0.01   0.00   0.01     0.13   0.07  -0.17     0.03   0.10   0.02
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.81  -0.18   0.04     0.04   0.01   0.00     0.01   0.01   0.00
    35   1     0.14  -0.02   0.16     0.00   0.01   0.00     0.00   0.01   0.00
    36   8    -0.02  -0.01  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.03   0.03   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.02  -0.01   0.03     0.03   0.07  -0.24     0.40   0.05   0.06
    39   1     0.00   0.00   0.01     0.06   0.07  -0.05    -0.01   0.05  -0.05
    40   1     0.01   0.01   0.00    -0.18  -0.09   0.05    -0.11  -0.08   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1431.4128              1441.9494              1463.8024
 Red. masses --      1.3096                 1.4198                 1.2685
 Frc consts  --      1.5810                 1.7393                 1.6014
 IR Inten    --      0.7598                49.6058                15.0349
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06   0.07   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.08   0.08  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.03  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.02  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.08   0.05  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.06   0.09   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6    -0.01   0.00  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.08  -0.09   0.13     0.00  -0.01   0.00     0.00   0.00   0.00
     9   1    -0.01  -0.06  -0.02     0.00  -0.01   0.00     0.00   0.00   0.00
    10   1    -0.05  -0.06   0.13    -0.01   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   7    -0.02  -0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.23  -0.01   0.06     0.02   0.00   0.00     0.00   0.00   0.00
    15   1    -0.14   0.05  -0.06    -0.02   0.01   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.02   0.01   0.00    -0.12  -0.11   0.00    -0.09  -0.11   0.00
    18   1     0.00   0.00   0.00    -0.01   0.01   0.03    -0.19   0.18   0.11
    19   1     0.00   0.00   0.00     0.04   0.06   0.00    -0.06   0.29  -0.04
    20   6     0.00   0.00   0.00    -0.01  -0.02   0.00     0.02  -0.07  -0.01
    21   6     0.00   0.00   0.00     0.03   0.03   0.00     0.02   0.04   0.00
    22   1     0.00   0.00   0.00    -0.03   0.00  -0.02     0.33   0.37   0.07
    23   6     0.00   0.00   0.00     0.00  -0.01  -0.02    -0.08  -0.09   0.02
    24   1     0.00   0.00  -0.01     0.02  -0.02   0.06     0.42   0.14  -0.17
    25   8     0.00   0.00   0.00     0.01   0.00  -0.06     0.00   0.00   0.00
    26   6     0.00   0.00   0.00    -0.08   0.02   0.05     0.00  -0.01   0.01
    27   1     0.00   0.00   0.00     0.02   0.04  -0.01     0.04   0.26   0.11
    28   7     0.00   0.00   0.00     0.02  -0.06  -0.02    -0.01   0.01   0.00
    29   6     0.00   0.00   0.00    -0.04  -0.01   0.12     0.00   0.00  -0.01
    30   8     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    31   1    -0.01  -0.01   0.01     0.24   0.14  -0.14     0.00   0.00   0.00
    32   1     0.00   0.00  -0.01    -0.04   0.03   0.07     0.15   0.41  -0.20
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.20  -0.52   0.06     0.01  -0.02   0.00     0.00   0.00   0.00
    35   1     0.50  -0.45   0.21     0.02  -0.01   0.01     0.00   0.00   0.00
    36   8     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.01   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.01   0.00   0.02     0.53   0.20  -0.51     0.01  -0.01   0.02
    39   1     0.01   0.00   0.00     0.25   0.21  -0.14    -0.01  -0.04   0.03
    40   1     0.00   0.00   0.00    -0.29  -0.15   0.11     0.05   0.04   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1469.2863              1484.2033              1492.6714
 Red. masses --      1.2542                 1.2371                 1.2360
 Frc consts  --      1.5952                 1.6056                 1.6226
 IR Inten    --     11.6473                10.4607                10.7943
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01   0.00     0.00   0.00   0.00    -0.02   0.01  -0.01
     2   6     0.04   0.01   0.01     0.00   0.00   0.00     0.02   0.02  -0.01
     3   6    -0.12   0.02  -0.03     0.00   0.00   0.00     0.05  -0.02   0.02
     4   1     0.36  -0.26   0.24     0.00   0.00   0.00    -0.19   0.13  -0.11
     5   1     0.43   0.12   0.20     0.00   0.00   0.00    -0.20  -0.05  -0.15
     6   1     0.50  -0.08  -0.06     0.00   0.00   0.00    -0.24   0.10   0.03
     7   6    -0.04  -0.04   0.02     0.00   0.00   0.00    -0.07  -0.09   0.05
     8   1     0.05   0.18  -0.16     0.00   0.00   0.00     0.11   0.32  -0.30
     9   1     0.19   0.21   0.00     0.00   0.00   0.00     0.30   0.48   0.00
    10   1     0.18   0.08  -0.12     0.00   0.00   0.00     0.30   0.15  -0.34
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.02
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.01   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    14   1    -0.05  -0.01  -0.03     0.00   0.00   0.00     0.03  -0.02  -0.02
    15   1     0.03   0.00   0.01     0.00   0.00   0.00    -0.04   0.02  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.11  -0.05   0.02     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.30   0.31   0.16     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.21   0.44  -0.08     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.04  -0.11  -0.03     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.02   0.02   0.01     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.25  -0.16  -0.05     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.06   0.04  -0.02     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.24  -0.09   0.08     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    26   6     0.00   0.00   0.00    -0.01   0.00  -0.02     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.02   0.40   0.26     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.01   0.00  -0.02     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.03  -0.02   0.02     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.10  -0.21   0.18     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.10   0.02   0.00     0.00   0.00   0.00    -0.03  -0.06   0.00
    35   1    -0.02   0.01   0.00     0.00   0.00   0.00     0.10  -0.09   0.04
    36   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
    37   1     0.00   0.02   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
    38   1     0.00   0.00   0.00     0.06  -0.01   0.08     0.00   0.00   0.00
    39   1     0.00   0.00   0.00    -0.02  -0.03   0.02     0.01   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.01   0.00    -0.01   0.00   0.00
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1516.9053              1530.5298              1535.8401
 Red. masses --      2.2626                 1.0418                 1.8602
 Frc consts  --      3.0674                 1.4379                 2.5852
 IR Inten    --    208.9400                 0.2872               124.5039
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05  -0.03  -0.17     0.00   0.00   0.00     0.00   0.00   0.01
     2   6     0.03  -0.05   0.03     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.05   0.01  -0.08     0.00   0.00   0.00     0.00   0.01   0.02
     5   1    -0.03  -0.03   0.10     0.00   0.00   0.00    -0.01   0.00   0.00
     6   1     0.03  -0.16   0.01     0.00   0.00   0.00     0.01   0.02   0.00
     7   6    -0.01   0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.04  -0.07  -0.12     0.00   0.00   0.00     0.01  -0.01  -0.02
     9   1     0.14  -0.21   0.03     0.00   0.00   0.00     0.02   0.00   0.00
    10   1    -0.04  -0.02   0.15     0.00   0.00   0.00    -0.02  -0.01   0.00
    11   6     0.12   0.06   0.19     0.00   0.00   0.00     0.00   0.00  -0.01
    12   8     0.00  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    13   7    -0.01   0.00   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00  -0.07  -0.12     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.13   0.06  -0.05     0.00   0.00   0.00    -0.01   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01   0.00   0.00     0.01  -0.06   0.00    -0.32   0.02  -0.01
    18   1     0.00   0.00   0.00     0.23  -0.03   0.47    -0.07   0.08   0.09
    19   1     0.00   0.00   0.00     0.23   0.32  -0.01     0.17   0.03   0.01
    20   6     0.00   0.00   0.00    -0.02   0.00  -0.03    -0.01  -0.02   0.00
    21   6     0.00   0.00   0.00     0.00   0.01   0.00     0.02   0.01  -0.01
    22   1     0.01   0.00   0.00    -0.02   0.34   0.02     0.37  -0.22   0.05
    23   6     0.00   0.00   0.00     0.02  -0.01   0.03    -0.01   0.03   0.00
    24   1    -0.01   0.00   0.00    -0.23   0.05  -0.42    -0.27  -0.11   0.15
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.02   0.07
    26   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00   0.13
    27   1     0.00   0.00   0.00    -0.12  -0.31   0.04     0.06   0.04  -0.12
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02  -0.02
    29   6     0.01   0.00  -0.01     0.00   0.00   0.01     0.08   0.05  -0.20
    30   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.02
    31   1    -0.01  -0.01   0.01     0.01   0.01  -0.01    -0.22  -0.13   0.14
    32   1     0.00   0.00  -0.01    -0.01  -0.31  -0.08     0.12  -0.17  -0.35
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.22   0.49  -0.06     0.00   0.00   0.00     0.01  -0.02   0.00
    35   1     0.25   0.10   0.55     0.00   0.00   0.00     0.00   0.00  -0.01
    36   8    -0.07  -0.02  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.04   0.05   0.13     0.00   0.00   0.00     0.00   0.00  -0.01
    38   1     0.00   0.00  -0.01     0.00   0.00   0.01     0.15   0.10  -0.38
    39   1     0.00   0.00   0.00     0.00   0.01  -0.01     0.12   0.02   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.00   0.09
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1538.4881              1544.9861              1551.2520
 Red. masses --      1.0590                 1.1061                 1.0450
 Frc consts  --      1.4769                 1.5556                 1.4816
 IR Inten    --      5.2633                10.3756                17.1657
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.02   0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.01  -0.03  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.03   0.18   0.28     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.17  -0.07  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.15   0.24  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     7   6    -0.03   0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.16  -0.09  -0.49     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.52  -0.29   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.19  -0.11   0.29     0.00   0.00   0.00     0.00   0.00   0.00
    11   6    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    15   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01   0.00   0.00    -0.03   0.09  -0.02     0.08  -0.06  -0.03
    18   1     0.00   0.00   0.00    -0.06   0.14   0.26     0.32  -0.16   0.30
    19   1     0.00   0.00   0.00     0.44   0.10   0.04    -0.14   0.29  -0.05
    20   6     0.00   0.00   0.00    -0.03  -0.01   0.00     0.01   0.01  -0.03
    21   6     0.00   0.00   0.00    -0.01  -0.03  -0.01    -0.02   0.02  -0.03
    22   1    -0.01   0.01   0.00    -0.41   0.02  -0.07     0.08  -0.36   0.00
    23   6     0.00   0.00   0.00     0.02  -0.02  -0.03    -0.02   0.01  -0.02
    24   1     0.01   0.00  -0.01     0.33   0.06   0.08     0.16  -0.07   0.40
    25   8     0.00   0.00   0.00    -0.01   0.00   0.02     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.03     0.01   0.00   0.00
    27   1     0.00   0.00   0.00     0.11  -0.07  -0.30    -0.23  -0.32   0.31
    28   7     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    29   6     0.00   0.00   0.01     0.02   0.01  -0.05     0.00   0.00  -0.01
    30   8     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    31   1     0.01   0.00   0.00    -0.07  -0.04   0.04    -0.01  -0.01   0.01
    32   1     0.00   0.01   0.01    -0.14   0.27   0.43     0.05   0.28  -0.02
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.04  -0.07   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    35   1    -0.03   0.00  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.01  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.01    -0.03   0.01  -0.10     0.00   0.00   0.01
    39   1    -0.01   0.00   0.00     0.02  -0.03   0.02    -0.01   0.03  -0.02
    40   1     0.00   0.00   0.00     0.00   0.02   0.03     0.00  -0.01  -0.02
                     85                     86                     87
                      A                      A                      A
 Frequencies --   1552.5836              1561.3705              1566.9346
 Red. masses --      1.0455                 1.2272                 1.0776
 Frc consts  --      1.4849                 1.7627                 1.5589
 IR Inten    --      9.4116                17.2801                11.7106
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.02
     2   6     0.03   0.00  -0.01     0.00   0.00   0.00     0.01  -0.05   0.01
     3   6     0.01   0.00  -0.04     0.00   0.00   0.00    -0.02  -0.04   0.00
     4   1    -0.22   0.39   0.31    -0.01   0.01   0.00     0.20   0.00   0.40
     5   1    -0.31  -0.25   0.40    -0.01  -0.01   0.01    -0.14   0.08  -0.44
     6   1     0.34  -0.13  -0.04     0.01  -0.01   0.00     0.10   0.66  -0.02
     7   6     0.02   0.00   0.01     0.00   0.00   0.00     0.02   0.00   0.00
     8   1    -0.04  -0.23   0.09     0.00   0.01   0.01    -0.06  -0.05   0.18
     9   1    -0.14   0.24  -0.02     0.00  -0.01   0.00    -0.20   0.10  -0.02
    10   1    -0.13   0.01  -0.29     0.01   0.00   0.01     0.03   0.04  -0.14
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.03
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.01   0.01   0.02     0.00   0.00   0.00     0.01   0.00  -0.01
    15   1     0.01  -0.01   0.01     0.00   0.00   0.00     0.01   0.01  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.22  -0.03   0.02     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.18   0.22   0.20     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.46   0.06   0.05     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.02  -0.03   0.01     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.06   0.01   0.01     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.31  -0.27   0.04     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.01   0.02   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.14  -0.10   0.24     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.01   0.01  -0.03     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.02   0.00  -0.06     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.18   0.00  -0.38     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00    -0.03  -0.02   0.09     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.09   0.06  -0.06     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.14   0.03  -0.29     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.10   0.01  -0.01     0.00   0.00   0.00    -0.03   0.13  -0.01
    35   1     0.03  -0.04   0.00     0.00   0.00   0.00     0.00   0.04   0.05
    36   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
    37   1    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00  -0.03   0.01
    38   1     0.00   0.00   0.00    -0.03  -0.04   0.15     0.00   0.00   0.00
    39   1     0.00   0.00   0.00    -0.05  -0.05   0.03     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.02   0.02  -0.01     0.00   0.00   0.00
                     88                     89                     90
                      A                      A                      A
 Frequencies --   1570.5733              1706.4909              1714.6769
 Red. masses --      1.0433                 1.1031                 1.0917
 Frc consts  --      1.5162                 1.8926                 1.8912
 IR Inten    --     14.9037               126.0779               121.2267
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.01     0.00   0.00   0.00     0.01   0.00  -0.02
     2   6    -0.01  -0.01  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.10   0.19   0.17     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.17  -0.11   0.12     0.00   0.00   0.00    -0.01   0.00   0.00
     6   1     0.15   0.01  -0.02     0.00   0.00   0.00     0.01   0.00   0.00
     7   6    -0.02  -0.02  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.05   0.58   0.21     0.00   0.00   0.01     0.01   0.06  -0.02
     9   1    -0.14  -0.28   0.00     0.00   0.00   0.00     0.02  -0.02   0.00
    10   1     0.47   0.07   0.36     0.00   0.00   0.00     0.03   0.00   0.03
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
    13   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.01  -0.06
    14   1    -0.01  -0.02  -0.04     0.00  -0.01  -0.01     0.27   0.29   0.58
    15   1    -0.03   0.03  -0.02     0.00   0.01  -0.01     0.18  -0.53   0.42
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01   0.00   0.00     0.02  -0.01   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.04  -0.04  -0.01     0.00   0.00   0.00
    19   1    -0.01   0.00   0.00    -0.03  -0.01   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00    -0.01   0.00  -0.02     0.00   0.00   0.00
    27   1     0.00   0.00   0.01    -0.02  -0.02   0.03     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.02   0.03  -0.06     0.00   0.00   0.00
    29   6     0.00   0.00   0.00    -0.03  -0.02   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.02   0.01   0.01     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.02   0.03  -0.04     0.00   0.00   0.00    -0.02   0.03  -0.01
    35   1     0.01  -0.02   0.00     0.00   0.00   0.00     0.03   0.03   0.05
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00  -0.01     0.00   0.00   0.00    -0.01   0.00  -0.01
    38   1     0.00   0.00  -0.01     0.03   0.00   0.01     0.00   0.00   0.00
    39   1     0.01   0.01   0.00     0.08  -0.55   0.42     0.01  -0.01   0.01
    40   1     0.00   0.00   0.00    -0.30   0.17   0.62    -0.01   0.00   0.01
                     91                     92                     93
                      A                      A                      A
 Frequencies --   1776.0333              1807.2126              3112.8347
 Red. masses --      8.4452                 8.3500                 1.0378
 Frc consts  --     15.6950                16.0678                 5.9246
 IR Inten    --   1170.3993               389.7052                28.0286
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.02    -0.03   0.00   0.06     0.00   0.00   0.00
     2   6     0.00   0.01   0.00    -0.01   0.02   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00  -0.01   0.00    -0.05   0.00  -0.02
     4   1     0.00   0.00   0.01     0.00   0.01   0.01     0.38   0.42  -0.24
     5   1     0.00   0.00  -0.01     0.00   0.00  -0.02     0.12  -0.37  -0.13
     6   1    -0.01   0.02   0.00    -0.02   0.04   0.00     0.03   0.01   0.63
     7   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.01
     8   1     0.00   0.00   0.00     0.01  -0.02  -0.01     0.10  -0.01   0.04
     9   1     0.00   0.00   0.00     0.02  -0.01   0.00     0.00  -0.02  -0.15
    10   1    -0.01  -0.01   0.01    -0.03  -0.02   0.02    -0.04   0.10   0.02
    11   6     0.17  -0.01  -0.08     0.59  -0.04  -0.26     0.00   0.00   0.00
    12   8    -0.10   0.01   0.05    -0.34   0.03   0.16     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    14   1    -0.02  -0.03  -0.07    -0.07  -0.07  -0.13     0.00   0.00   0.00
    15   1    -0.04   0.06  -0.05    -0.12   0.13  -0.11     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.08  -0.01  -0.02    -0.02   0.00   0.00     0.00   0.00   0.00
    18   1     0.02  -0.01   0.01    -0.01   0.00   0.00     0.00   0.00   0.00
    19   1    -0.02   0.03   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.04  -0.02  -0.01     0.01   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    25   8    -0.07  -0.04   0.00     0.02   0.01   0.00     0.00   0.00   0.00
    26   6    -0.03  -0.02  -0.07     0.01   0.01   0.02     0.00   0.00   0.00
    27   1    -0.01  -0.03   0.02     0.00   0.01   0.00     0.00   0.00   0.00
    28   7     0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.52   0.32   0.21    -0.16  -0.10  -0.06     0.00   0.00   0.00
    30   8    -0.30  -0.19  -0.12     0.09   0.06   0.03     0.00   0.00   0.00
    31   1     0.32   0.18  -0.16    -0.09  -0.05   0.04     0.00   0.00   0.00
    32   1     0.00   0.02   0.02     0.00   0.00  -0.01     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01  -0.04   0.01     0.03  -0.08   0.03     0.00  -0.01  -0.04
    35   1    -0.01   0.02   0.05    -0.03   0.08   0.15    -0.01  -0.01   0.01
    36   8    -0.01   0.00   0.01    -0.05   0.00   0.04     0.00   0.00   0.00
    37   1    -0.08  -0.03  -0.14    -0.26  -0.09  -0.41     0.00   0.00   0.00
    38   1    -0.03  -0.01  -0.04     0.01   0.00   0.02     0.00   0.00   0.00
    39   1    -0.05  -0.24   0.17     0.02   0.05  -0.03     0.00   0.00   0.00
    40   1    -0.12   0.06   0.22     0.03  -0.01  -0.04     0.00   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3113.1634              3118.9364              3120.8298
 Red. masses --      1.0377                 1.0459                 1.0448
 Frc consts  --      5.9257                 5.9943                 5.9953
 IR Inten    --     29.9453                 9.5656                22.8301
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.03     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.01   0.00  -0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.06   0.07  -0.04     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.02  -0.05  -0.02     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.01   0.00   0.16     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.02   0.02  -0.04     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.38   0.04  -0.16     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.02   0.07   0.71     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.14  -0.37  -0.09     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00  -0.01  -0.11     0.00   0.00   0.00     0.01  -0.01  -0.37
    18   1     0.39   0.40  -0.17     0.00   0.00   0.00    -0.13  -0.14   0.06
    19   1    -0.07   0.03   0.62     0.00   0.00   0.00     0.02  -0.01  -0.13
    20   6     0.01  -0.04  -0.02     0.00   0.00   0.00     0.00   0.01   0.00
    21   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.03
    22   1     0.01   0.00  -0.10     0.00   0.00   0.00     0.04  -0.01  -0.35
    23   6    -0.01  -0.01   0.00     0.00   0.00   0.00    -0.03  -0.04   0.00
    24   1    -0.05   0.15   0.05     0.00   0.00   0.00    -0.19   0.57   0.17
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.38   0.09  -0.19     0.00   0.00   0.00     0.12  -0.03   0.06
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.13  -0.03   0.06     0.00   0.00   0.00     0.46  -0.11   0.23
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00  -0.04  -0.32     0.00   0.00   0.00
    35   1     0.00   0.00   0.00    -0.04  -0.03   0.02     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00  -0.02   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     97                     98                     99
                      A                      A                      A
 Frequencies --   3124.6440              3126.2352              3156.6811
 Red. masses --      1.0768                 1.0780                 1.0872
 Frc consts  --      6.1942                 6.2074                 6.3829
 IR Inten    --     21.9485                20.6436                 9.6374
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.06  -0.05   0.03
     2   6     0.00   0.00   0.00     0.00  -0.01  -0.08     0.00   0.00   0.01
     3   6     0.00   0.00   0.00    -0.01   0.00   0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.09   0.10  -0.05    -0.01  -0.02   0.01
     5   1     0.00   0.00   0.00     0.03  -0.10  -0.03     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00  -0.03     0.00   0.00   0.04
     7   6     0.00   0.00   0.00     0.01   0.01   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.22   0.03  -0.09     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.01   0.01   0.16     0.00   0.00   0.04
    10   1     0.00   0.00   0.00     0.08  -0.20  -0.05    -0.01   0.02   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    15   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.03   0.03   0.89     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.06   0.05  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.01  -0.01  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.03  -0.01  -0.26     0.00   0.00   0.00     0.00   0.00   0.00
    23   6    -0.01  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.07   0.23   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.06   0.01  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.18  -0.04   0.09     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.01   0.13   0.90     0.00  -0.01  -0.08
    35   1     0.00   0.00   0.00     0.06   0.05  -0.03     0.70   0.59  -0.39
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    38   1     0.01  -0.07  -0.01     0.00   0.00   0.00     0.00   0.01   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    100                    101                    102
                      A                      A                      A
 Frequencies --   3158.5987              3176.4261              3179.4119
 Red. masses --      1.0845                 1.1025                 1.1034
 Frc consts  --      6.3750                 6.5540                 6.5716
 IR Inten    --      3.5542                42.9378                30.6723
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.03  -0.08
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.40  -0.45   0.24
     5   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.10   0.01
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.02   0.70
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.02
     8   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.10   0.01  -0.04
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.15
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.05  -0.12  -0.03
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.06    -0.01   0.01   0.14     0.00   0.00   0.00
    18   1    -0.01  -0.01   0.00    -0.48  -0.51   0.20     0.00   0.00   0.00
    19   1     0.00   0.00  -0.03    -0.06   0.05   0.66     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.05   0.04  -0.07     0.00   0.00   0.00
    21   6     0.00   0.00  -0.01     0.00   0.00  -0.01     0.00   0.00   0.00
    22   1     0.00   0.00  -0.03     0.01   0.00  -0.05     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    24   1     0.00  -0.01   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.01  -0.08  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.01   0.00  -0.01    -0.04   0.02  -0.04     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.05  -0.01   0.03    -0.02   0.00  -0.01     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02   0.11
    35   1    -0.01  -0.01   0.01     0.00   0.00   0.00    -0.02  -0.02   0.01
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.14   0.97   0.14     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    103                    104                    105
                      A                      A                      A
 Frequencies --   3183.5291              3185.9890              3190.7273
 Red. masses --      1.1025                 1.0999                 1.1015
 Frc consts  --      6.5834                 6.5780                 6.6070
 IR Inten    --     35.9402                35.0393                36.8092
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.01   0.03  -0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.14  -0.15   0.09     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.06  -0.18  -0.07     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.01   0.01   0.09     0.00   0.00   0.00
     7   6     0.00   0.00   0.00    -0.02  -0.04  -0.07     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.41  -0.05   0.15     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.03   0.05   0.61     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.19   0.50   0.10     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.07
    18   1    -0.03  -0.03   0.01     0.00   0.00   0.00     0.17   0.19  -0.09
    19   1     0.01   0.00  -0.04     0.00   0.00   0.00    -0.05   0.02   0.35
    20   6     0.01   0.00   0.01     0.00   0.00   0.00    -0.07   0.00  -0.05
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    22   1    -0.01   0.01  -0.08     0.00   0.00   0.00     0.01   0.00  -0.09
    23   6    -0.07   0.06   0.00     0.00   0.00   0.00    -0.01   0.01   0.01
    24   1     0.18  -0.60  -0.19     0.00   0.00   0.00     0.03  -0.08  -0.02
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.09   0.02  -0.04     0.00   0.00   0.00     0.77  -0.19   0.37
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.64  -0.14   0.32     0.00   0.00   0.00     0.06  -0.01   0.03
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.02   0.15     0.00   0.00   0.00
    35   1     0.00   0.00   0.00    -0.02  -0.02   0.01     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.01  -0.05  -0.01     0.00   0.00   0.00     0.00   0.01   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    106                    107                    108
                      A                      A                      A
 Frequencies --   3192.6475              3197.1872              3208.8473
 Red. masses --      1.1001                 1.1017                 1.1012
 Frc consts  --      6.6069                 6.6353                 6.6804
 IR Inten    --     32.6005                41.2317                32.0001
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.01  -0.08  -0.03     0.00   0.01   0.00     0.00   0.00   0.00
     4   1     0.21   0.21  -0.13    -0.03  -0.03   0.02     0.00   0.00   0.00
     5   1    -0.28   0.78   0.26     0.04  -0.10  -0.03     0.00   0.00   0.00
     6   1     0.01  -0.01   0.24     0.00   0.00  -0.03     0.00   0.00   0.00
     7   6    -0.01   0.00  -0.02    -0.07   0.06  -0.01     0.00   0.00   0.00
     8   1     0.19  -0.02   0.07     0.67  -0.05   0.26     0.00   0.00   0.00
     9   1    -0.01   0.01   0.15    -0.02   0.01   0.03     0.00   0.00   0.00
    10   1    -0.02   0.05   0.01     0.21  -0.62  -0.15     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.12
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.06
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    22   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.11   0.00   0.88
    23   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.09
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.08   0.25   0.06
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06  -0.02   0.03
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.31  -0.07   0.14
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.01   0.10     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    109                    110                    111
                      A                      A                      A
 Frequencies --   3602.6728              3605.7806              3667.3575
 Red. masses --      1.0539                 1.0550                 1.0921
 Frc consts  --      8.0595                 8.0816                 8.6544
 IR Inten    --     34.8991                59.9114                66.6115
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.01  -0.03   0.05     0.00  -0.01   0.01    -0.01  -0.08  -0.03
    14   1     0.01   0.73  -0.32     0.00   0.15  -0.06     0.01   0.51  -0.25
    15   1    -0.07  -0.39  -0.40    -0.01  -0.07  -0.08     0.09   0.54   0.61
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.01  -0.01     0.01  -0.03   0.05     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    39   1    -0.03   0.06   0.07     0.15  -0.29  -0.35     0.01  -0.02  -0.03
    40   1     0.07  -0.14   0.06    -0.34   0.71  -0.33     0.01  -0.02   0.01
                    112                    113                    114
                      A                      A                      A
 Frequencies --   3678.9349              3872.9643              3925.1948
 Red. masses --      1.0903                 1.0654                 1.0676
 Frc consts  --      8.6944                 9.4155                 9.6913
 IR Inten    --     85.6789               266.6614               248.5523
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00  -0.03  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00    -0.02  -0.01  -0.06     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7    -0.03   0.06   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.28   0.18   0.94     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.00   0.03
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.88  -0.04  -0.48
    38   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.24  -0.51  -0.66     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.19  -0.39   0.20     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  6 and mass  12.00000
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  6 and mass  12.00000
 Atom    12 has atomic number  8 and mass  15.99491
 Atom    13 has atomic number  7 and mass  14.00307
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number 29 and mass  62.92960
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  6 and mass  12.00000
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  7 and mass  14.00307
 Atom    29 has atomic number  6 and mass  12.00000
 Atom    30 has atomic number  8 and mass  15.99491
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number 17 and mass  34.96885
 Atom    34 has atomic number  1 and mass   1.00783
 Atom    35 has atomic number  1 and mass   1.00783
 Atom    36 has atomic number  8 and mass  15.99491
 Atom    37 has atomic number  1 and mass   1.00783
 Atom    38 has atomic number  1 and mass   1.00783
 Atom    39 has atomic number  1 and mass   1.00783
 Atom    40 has atomic number  1 and mass   1.00783
 Molecular mass:   332.05641 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3100.507919508.54928**********
           X            0.99996  -0.00894  -0.00117
           Y            0.00896   0.99977   0.01932
           Z            0.00100  -0.01933   0.99981
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02794     0.00911     0.00824
 Rotational constants (GHZ):           0.58208     0.18980     0.17162
 Zero-point vibrational energy     916288.5 (Joules/Mol)
                                  218.99821 (Kcal/Mol)
 Warning -- explicit consideration of  36 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     40.42    46.85    72.66    79.79   100.46
          (Kelvin)            106.32   114.40   155.06   167.06   199.60
                              241.34   260.56   274.39   282.42   303.89
                              313.43   343.69   362.40   378.41   391.43
                              397.31   425.43   445.45   453.35   523.51
                              544.47   590.98   599.76   663.85   674.24
                              704.38   777.02   804.18   819.20   827.89
                              878.13   899.37   921.89   996.15  1039.41
                             1117.09  1145.18  1228.68  1230.17  1339.21
                             1353.34  1403.45  1411.59  1425.18  1449.31
                             1454.02  1457.26  1590.09  1610.72  1649.19
                             1661.85  1675.25  1688.71  1714.91  1775.23
                             1795.66  1798.48  1813.80  1819.55  1849.25
                             1854.90  1941.06  1955.71  1999.38  2032.10
                             2040.24  2048.73  2059.48  2074.64  2106.08
                             2113.97  2135.43  2147.62  2182.49  2202.09
                             2209.73  2213.54  2222.89  2231.90  2233.82
                             2246.46  2254.47  2259.70  2455.26  2467.03
                             2555.31  2600.17  4478.67  4479.14  4487.45
                             4490.17  4495.66  4497.95  4541.75  4544.51
                             4570.16  4574.46  4580.38  4583.92  4590.74
                             4593.50  4600.03  4616.81  5183.44  5187.91
                             5276.50  5293.16  5572.32  5647.47
 
 Zero-point correction=                           0.348996 (Hartree/Particle)
 Thermal correction to Energy=                    0.371072
 Thermal correction to Enthalpy=                  0.372016
 Thermal correction to Gibbs Free Energy=         0.296287
 Sum of electronic and zero-point Energies=          -2904.747586
 Sum of electronic and thermal Energies=             -2904.725510
 Sum of electronic and thermal Enthalpies=           -2904.724565
 Sum of electronic and thermal Free Energies=        -2904.800295
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  232.851             79.722            159.386
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.295
 Rotational               0.889              2.981             34.094
 Vibrational            231.074             73.760             80.620
 Vibration     1          0.593              1.984              5.960
 Vibration     2          0.594              1.983              5.667
 Vibration     3          0.595              1.977              4.798
 Vibration     4          0.596              1.975              4.613
 Vibration     5          0.598              1.969              4.158
 Vibration     6          0.599              1.966              4.047
 Vibration     7          0.600              1.963              3.903
 Vibration     8          0.606              1.943              3.309
 Vibration     9          0.608              1.936              3.164
 Vibration    10          0.614              1.915              2.821
 Vibration    11          0.624              1.882              2.461
 Vibration    12          0.630              1.865              2.317
 Vibration    13          0.634              1.853              2.221
 Vibration    14          0.636              1.845              2.168
 Vibration    15          0.643              1.824              2.033
 Vibration    16          0.646              1.814              1.977
 Vibration    17          0.657              1.781              1.811
 Vibration    18          0.664              1.760              1.717
 Vibration    19          0.670              1.741              1.642
 Vibration    20          0.675              1.725              1.583
 Vibration    21          0.678              1.718              1.557
 Vibration    22          0.690              1.682              1.441
 Vibration    23          0.699              1.655              1.364
 Vibration    24          0.702              1.645              1.335
 Vibration    25          0.737              1.547              1.106
 Vibration    26          0.749              1.516              1.045
 Vibration    27          0.775              1.447              0.924
 Vibration    28          0.780              1.434              0.903
 Vibration    29          0.819              1.336              0.762
 Vibration    30          0.826              1.320              0.741
 Vibration    31          0.845              1.273              0.685
 Vibration    32          0.895              1.161              0.565
 Vibration    33          0.915              1.120              0.526
 Vibration    34          0.925              1.098              0.505
 Vibration    35          0.932              1.084              0.494
 Vibration    36          0.969              1.010              0.432
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.522221-136       -136.282146       -313.801237
 Total V=0       0.175575D+25         24.244464         55.824941
 Vib (Bot)       0.174186-151       -151.758986       -349.437979
 Vib (Bot)    1  0.737002D+01          0.867469          1.997420
 Vib (Bot)    2  0.635770D+01          0.803300          1.849666
 Vib (Bot)    3  0.409316D+01          0.612059          1.409318
 Vib (Bot)    4  0.372566D+01          0.571203          1.315243
 Vib (Bot)    5  0.295372D+01          0.470369          1.083065
 Vib (Bot)    6  0.278954D+01          0.445532          1.025876
 Vib (Bot)    7  0.259034D+01          0.413356          0.951788
 Vib (Bot)    8  0.190127D+01          0.279044          0.642522
 Vib (Bot)    9  0.176151D+01          0.245886          0.566174
 Vib (Bot)   10  0.146624D+01          0.166205          0.382702
 Vib (Bot)   11  0.120232D+01          0.080019          0.184251
 Vib (Bot)   12  0.110865D+01          0.044794          0.103142
 Vib (Bot)   13  0.104916D+01          0.020841          0.047989
 Vib (Bot)   14  0.101723D+01          0.007420          0.017085
 Vib (Bot)   15  0.939885D+00         -0.026925         -0.061998
 Vib (Bot)   16  0.908822D+00         -0.041521         -0.095606
 Vib (Bot)   17  0.821255D+00         -0.085522         -0.196922
 Vib (Bot)   18  0.774155D+00         -0.111172         -0.255984
 Vib (Bot)   19  0.737412D+00         -0.132290         -0.304608
 Vib (Bot)   20  0.709617D+00         -0.148976         -0.343030
 Vib (Bot)   21  0.697640D+00         -0.156369         -0.360052
 Vib (Bot)   22  0.644719D+00         -0.190630         -0.438941
 Vib (Bot)   23  0.610906D+00         -0.214026         -0.492813
 Vib (Bot)   24  0.598326D+00         -0.223062         -0.513619
 Vib (Bot)   25  0.502443D+00         -0.298913         -0.688273
 Vib (Bot)   26  0.478303D+00         -0.320297         -0.737511
 Vib (Bot)   27  0.430488D+00         -0.366039         -0.842836
 Vib (Bot)   28  0.422234D+00         -0.374447         -0.862195
 Vib (Bot)   29  0.368209D+00         -0.433905         -0.999104
 Vib (Bot)   30  0.360357D+00         -0.443267         -1.020659
 Vib (Bot)   31  0.338806D+00         -0.470049         -1.082328
 Vib (Bot)   32  0.293349D+00         -0.532615         -1.226392
 Vib (Bot)   33  0.278357D+00         -0.555397         -1.278850
 Vib (Bot)   34  0.270475D+00         -0.567874         -1.307577
 Vib (Bot)   35  0.266037D+00         -0.575057         -1.324118
 Vib (Bot)   36  0.242049D+00         -0.616096         -1.418614
 Vib (V=0)       0.585630D+09          8.767623         20.188199
 Vib (V=0)    1  0.788696D+01          0.896910          2.065211
 Vib (V=0)    2  0.687733D+01          0.837420          1.928230
 Vib (V=0)    3  0.462359D+01          0.664979          1.531171
 Vib (V=0)    4  0.425906D+01          0.629314          1.449048
 Vib (V=0)    5  0.349574D+01          0.543539          1.251545
 Vib (V=0)    6  0.333399D+01          0.522965          1.204171
 Vib (V=0)    7  0.313815D+01          0.496674          1.143634
 Vib (V=0)    8  0.246592D+01          0.391978          0.902564
 Vib (V=0)    9  0.233110D+01          0.367561          0.846341
 Vib (V=0)   10  0.204915D+01          0.311574          0.717425
 Vib (V=0)   11  0.180214D+01          0.255788          0.588974
 Vib (V=0)   12  0.171618D+01          0.234564          0.540103
 Vib (V=0)   13  0.166221D+01          0.220686          0.508149
 Vib (V=0)   14  0.163347D+01          0.213112          0.490708
 Vib (V=0)   15  0.156460D+01          0.194405          0.447633
 Vib (V=0)   16  0.153728D+01          0.186754          0.430017
 Vib (V=0)   17  0.146149D+01          0.164795          0.379455
 Vib (V=0)   18  0.142158D+01          0.152772          0.351771
 Vib (V=0)   19  0.139094D+01          0.143309          0.329981
 Vib (V=0)   20  0.136808D+01          0.136110          0.313405
 Vib (V=0)   21  0.135831D+01          0.133000          0.306243
 Vib (V=0)   22  0.131588D+01          0.119217          0.274507
 Vib (V=0)   23  0.128943D+01          0.110399          0.254203
 Vib (V=0)   24  0.127974D+01          0.107122          0.246657
 Vib (V=0)   25  0.120884D+01          0.082368          0.189658
 Vib (V=0)   26  0.119193D+01          0.076252          0.175578
 Vib (V=0)   27  0.115979D+01          0.064379          0.148237
 Vib (V=0)   28  0.115443D+01          0.062368          0.143609
 Vib (V=0)   29  0.112095D+01          0.049586          0.114176
 Vib (V=0)   30  0.111633D+01          0.047791          0.110043
 Vib (V=0)   31  0.110398D+01          0.042960          0.098920
 Vib (V=0)   32  0.107970D+01          0.033304          0.076684
 Vib (V=0)   33  0.107226D+01          0.030301          0.069770
 Vib (V=0)   34  0.106847D+01          0.028762          0.066226
 Vib (V=0)   35  0.106637D+01          0.027908          0.064261
 Vib (V=0)   36  0.105551D+01          0.023461          0.054021
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.237833D+09          8.376273         19.287081
 Rotational      0.630285D+07          6.799537         15.656513
 
                                                 Val_RR_Cis_Neu_CuCl_2 from SS co
 nfig
                                                             IR Spectrum
 
     3 3     33333333333333333333        1111111111111111111111111111111111111111111                                                 
     9 8     66662111111111111111        8777555555555544444444433322222221111111000999998877766665555444443333222222221111111       
     2 7     76000999887755222111        07107665543331986643211954886654397654201109874355972942176549661176119776531199863108775532
     5 3     97639731649697651933        76561713158617349421482099955108424456053171151154662215059900917184506623298161189680405138
 
     X X     XXXXXXXXXXXXXXXXXXXX        XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     X X                                 XXXX       X X         X     X     X   X           X X   X                                  
     X X                                 XX           X         X     X     X                 X   X                                  
     X X                                 XX           X         X           X                                                        
       X                                 XX                     X                                                                    
                                         XX                                                                                          
                                         XX                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000154    0.000001066   -0.000000452
      2        6           0.000000503    0.000001175    0.000000095
      3        6           0.000000277    0.000001878    0.000000119
      4        1          -0.000000881    0.000002051   -0.000000221
      5        1           0.000000754    0.000002160    0.000000136
      6        1           0.000000052    0.000002689    0.000000129
      7        6          -0.000000070    0.000001424    0.000000598
      8        1           0.000000183    0.000000848   -0.000000390
      9        1           0.000000511    0.000000617   -0.000000163
     10        1           0.000001123    0.000001108    0.000000171
     11        6           0.000000642    0.000002274    0.000000599
     12        8          -0.000001487    0.000000700    0.000000893
     13        7          -0.000001409    0.000001011   -0.000000515
     14        1          -0.000000707    0.000000500   -0.000000513
     15        1          -0.000000724    0.000001736   -0.000000388
     16       29           0.000000892   -0.000001930   -0.000000479
     17        1           0.000000093   -0.000001272   -0.000000081
     18        1          -0.000000511   -0.000001528   -0.000000294
     19        1          -0.000000874   -0.000001626   -0.000000146
     20        6          -0.000000704   -0.000001902    0.000000072
     21        6          -0.000000004   -0.000001577    0.000000036
     22        1           0.000000484   -0.000001919    0.000000051
     23        6           0.000000514   -0.000001895    0.000000197
     24        1           0.000001044   -0.000001802    0.000000174
     25        8           0.000000432   -0.000001568    0.000000143
     26        6           0.000000674   -0.000000851   -0.000000013
     27        1          -0.000000592   -0.000001961   -0.000000062
     28        7          -0.000000901   -0.000000741    0.000001762
     29        6           0.000000632   -0.000000220   -0.000001015
     30        8          -0.000000532   -0.000000429   -0.000001071
     31        1           0.000000214   -0.000000708    0.000000021
     32        1           0.000000385   -0.000002408    0.000000003
     33       17          -0.000000780    0.000000113   -0.000000254
     34        1           0.000000331    0.000001213   -0.000000190
     35        1          -0.000000413    0.000000734   -0.000000288
     36        8          -0.000000046    0.000001036    0.000000088
     37        1           0.000000067    0.000002193    0.000000007
     38        1           0.000001112   -0.000001026   -0.000000531
     39        1           0.000000517   -0.000000473    0.000001171
     40        1          -0.000000647   -0.000000692    0.000000600
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000002689 RMS     0.000000984
 Red2BG is reusing G-inverse.
 Leave Link  716 at Tue Aug  3 17:10:50 2021, MaxMem=  4294967296 cpu:         7.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
 1\1\GINC-COMP-BC-0143\Freq\UBHandHLYP\6-311++G(d,p)\C10H22Cl1Cu1N2O4(1
 +,2)\ACF6\03-Aug-2021\0\\#P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFin
 e) CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Val_RR_Cis_Ne
 u_CuCl_2 from SS config\\1,2\C,3.0235091637,0.2741654836,-0.6694824882
 \C,3.5250180785,-1.1822818539,-0.8314216498\C,4.951499069,-1.367411269
 2,-0.3254334647\H,5.625421306,-0.6154108923,-0.7261972632\H,5.31996915
 36,-2.3358245295,-0.6449286463\H,5.0085224028,-1.3538832645,0.75947344
 99\C,2.5870394531,-2.2185280092,-0.2220904908\H,1.579321526,-2.1583146
 76,-0.6197913407\H,2.5327278678,-2.125118854,0.8593637052\H,2.95958946
 76,-3.2125777895,-0.444113035\C,2.7958207134,0.6462319128,0.7800055536
 \O,1.6782877409,0.7125604832,1.2489387813\N,1.7451297166,0.4837948099,
 -1.3711590607\H,1.735089922,1.3971709873,-1.8016638492\H,1.652489267,-
 0.1800974987,-2.124457948\Cu,0.1470243253,0.5669954553,-0.0641779362\H
 ,-3.7874685613,-0.6311955366,-1.9325379254\H,-3.5964709983,1.576867188
 2,-0.7420039351\H,-4.4267334523,0.8743765588,0.6392194696\C,-4.2944726
 863,0.8020705425,-0.4369281131\C,-3.8401827552,-0.5954497682,-0.846768
 9226\H,-4.9882175804,-1.6633409653,0.6609356266\C,-4.8372506309,-1.663
 356358,-0.411830762\H,-4.5087123713,-2.6541386052,-0.7115149865\O,-2.9
 395049503,-1.1350234805,1.9004980606\C,-2.3950687053,-0.9036014895,-0.
 3997982304\H,-5.2490178136,1.0272599701,-0.8999536497\N,-1.3887959612,
 -0.1762548307,-1.1982895712\C,-2.0976514273,-0.627400937,1.0547736532\
 O,-1.1172832344,-0.0030244359,1.4127834221\H,-2.6690279839,-0.94488037
 09,2.8033858147\H,-5.794804951,-1.4724440814,-0.8854467109\Cl,-0.37697
 49145,2.9286755819,-0.3248891927\H,3.5470435109,-1.3277718792,-1.90904
 08829\H,3.7807307407,0.936024131,-1.0774287213\O,3.8131880644,0.880466
 2478,1.5555212197\H,4.6531585198,0.8590283444,1.0968312087\H,-2.213722
 4847,-1.9671616375,-0.5275900727\H,-1.0924917607,-0.7540041052,-1.9687
 62428\H,-1.7993787864,0.6503754209,-1.608685688\\Version=ES64L-G09RevD
 .01\State=2-A\HF=-2905.0965817\S2=0.752519\S2-1=0.\S2A=0.750005\RMSD=6
 .135e-09\RMSF=9.837e-07\ZeroPoint=0.3489959\Thermal=0.371072\Dipole=2.
 0126352,-4.7360516,-2.5155083\DipoleDeriv=0.3649918,-0.0217674,0.24279
 93,-0.0192289,0.0387249,-0.1676962,0.3796872,-0.1998879,0.1482357,0.18
 92886,-0.0776805,-0.0877274,-0.1145224,0.3720987,0.0855991,-0.0055063,
 -0.0239309,0.0716851,-0.0030033,0.0367007,-0.0248824,0.081768,-0.03669
 44,-0.0031846,0.0019457,-0.0253177,0.1157117,-0.0354984,-0.0876166,0.0
 174631,-0.1461013,-0.0583182,0.0714733,0.0268416,0.0783032,0.0538787,0
 .0294808,0.0568812,-0.0100906,0.1051565,-0.0968219,-0.0587841,0.013676
 6,-0.0692817,0.0803863,0.0371326,-0.0000455,0.0355605,-0.0239661,0.101
 2682,-0.0244555,-0.0365333,-0.0125592,-0.1655479,-0.0041543,-0.0134107
 ,0.0388401,0.0136412,-0.0588178,0.0192257,0.0389924,0.0005797,0.108791
 1,-0.1764901,-0.0067293,-0.069549,0.0194492,0.0915986,0.0493543,-0.090
 7501,0.0306356,0.0335145,0.0693697,-0.0337792,-0.0144212,-0.0312705,0.
 0680708,-0.068566,0.0273397,-0.0102354,-0.1592708,0.0545717,0.0902305,
 0.0315841,0.0585034,-0.128764,-0.0265855,0.0267629,-0.0357348,0.085213
 ,2.832968,0.0256951,0.219106,0.1400394,0.5800032,0.295419,-0.0206851,0
 .5137066,1.4096629,-2.1593638,0.1489148,-0.0214495,0.0294401,-0.529215
 3,-0.0770509,0.2792334,-0.1511336,-0.8868195,-1.0479871,0.1770215,0.02
 17013,0.1923653,-0.5387598,0.0435215,0.0832006,0.0054579,-0.5926094,0.
 259833,-0.0900861,-0.0295333,-0.0348754,0.2707853,-0.0039088,-0.085736
 1,0.038862,0.2621254,0.2558672,0.0587882,0.0260438,0.0000251,0.2404006
 ,-0.0361315,-0.0158947,-0.0415091,0.2315952,2.5981436,0.0566635,-0.046
 5504,0.1567244,1.8453572,-0.0675156,-0.0163374,-0.1348726,1.397338,-0.
 0132723,-0.0026692,0.0348429,0.0194266,0.023528,-0.0047473,0.0381285,-
 0.0151327,-0.174096,-0.0278632,-0.1250226,0.0748231,-0.1065181,-0.0784
 734,0.0256496,0.0763408,0.048407,0.0578963,0.0933975,0.0166421,0.00915
 45,0.0040556,0.0482487,0.0253676,0.0351132,-0.0416782,-0.1625492,-0.02
 62973,-0.0000774,-0.0276461,0.0312911,-0.0286855,-0.0270851,-0.0400938
 ,-0.0186103,0.1055852,0.299639,-0.0109735,0.1238678,-0.0642658,0.16865
 79,0.0252541,0.0761627,0.0206839,0.113284,0.0930281,-0.0226175,0.02260
 12,-0.0201884,0.060253,-0.0322329,0.0723171,0.0230861,-0.1191856,-0.01
 4963,-0.0332183,0.0249702,0.0056301,0.0613245,0.0292515,-0.0302034,0.0
 128908,0.1006172,0.0341315,0.0849879,0.0456113,0.0308458,-0.1742059,-0
 .0492781,0.039456,-0.064588,0.0698078,-1.0169074,-0.3574689,0.4098021,
 -0.3465494,-0.6546216,0.2770378,0.6693892,0.4620445,-1.2221693,0.30529
 24,0.0667975,-0.2235916,0.1431119,0.1690038,-0.2195005,-0.4014665,-0.2
 249474,0.1969106,-0.1230523,0.0712166,-0.0894077,0.0436473,0.0620709,-
 0.0044131,-0.0976553,0.0166778,0.0491985,-1.0107207,-0.2389389,-0.0292
 394,-0.2994226,-0.5732002,0.0179781,-0.0660178,-0.0073857,-0.5755337,2
 .0787191,0.983004,-0.3405206,1.0717709,1.1020274,-0.172234,0.0324944,-
 0.08452,1.6260418,-1.7523195,-0.7193755,0.1906652,-0.7681715,-0.942954
 4,0.0738222,-0.1713732,-0.044022,-0.9619217,0.3618734,-0.0455566,-0.06
 27696,-0.0501309,0.4092263,-0.0402115,-0.0772704,-0.0575787,0.5378828,
 -0.1562927,-0.0047586,-0.0850625,0.0284155,0.0541889,0.0455614,-0.1077
 261,0.0264128,0.045496,-0.9144093,0.0950632,0.0008669,0.0968147,-1.333
 1602,0.0216747,-0.0079728,0.0324769,-0.8029315,0.0212412,0.0038901,-0.
 0188304,0.0321519,-0.0102391,-0.0117582,-0.0150602,0.0098942,-0.164334
 9,-0.0700928,-0.0497883,-0.0314576,-0.0764861,0.0161389,0.0164889,-0.0
 342428,0.0143588,0.0465683,-1.6024956,-0.1274189,-0.4266673,-0.240982,
 -0.5029817,-0.1482807,-0.7248877,-0.1769262,-0.789019,0.5431573,0.0190
 883,0.0539657,0.0163947,0.4848257,0.0406085,0.0545495,0.0404192,0.3321
 563,0.0626325,0.0364317,0.0318032,0.0197712,-0.0111114,0.0499283,0.012
 6761,0.0051997,0.0378864,0.2940258,-0.0645038,-0.0178942,-0.0197687,0.
 1966433,0.0101553,0.028788,0.0044812,0.2239928,0.2763981,0.1054868,0.0
 012185,0.0220085,0.2925798,0.0202494,0.0323172,0.0552738,0.2345268\Pol
 ar=242.5499742,5.353226,207.5410784,0.1783387,0.8791118,198.9562378\PG
 =C01 [X(C10H22Cl1Cu1N2O4)]\NImag=0\\0.58801388,0.08050383,0.50376366,-
 0.03094963,-0.03062716,0.52633421,-0.08490200,0.00899213,-0.00658792,0
 .50937952,0.01744235,-0.14382368,0.00485251,0.01348204,0.47604019,0.00
 691569,-0.02265247,-0.08470420,0.00622717,0.00315992,0.62705784,-0.013
 71357,0.00735314,-0.00324144,-0.18476693,0.01140802,-0.03978415,0.5130
 7958,0.03043811,-0.00467109,0.01184856,0.01216588,-0.08576082,0.005369
 78,0.01850493,0.60841483,0.00598189,0.00076322,0.00096884,-0.03915519,
 0.00412596,-0.10184048,-0.03022539,0.00082544,0.59335131,0.00057774,-0
 .00126217,0.00118222,-0.01841275,-0.02302408,0.01380333,-0.15357179,-0
 .11561122,0.06116168,0.16774439,0.00068359,0.00088824,-0.00020023,0.00
 504551,0.00293685,-0.00301952,-0.11706427,-0.18441808,0.07129536,0.126
 96725,0.19853931,0.00022296,0.00008020,0.00039420,-0.00705825,-0.00993
 817,0.00419528,0.06320194,0.07268479,-0.09225359,-0.06738830,-0.078931
 68,0.09384426,-0.00535657,-0.00122931,-0.00163061,-0.01231926,0.030169
 63,0.01029976,-0.07967251,0.08122445,0.02775763,0.00769373,-0.01903717
 ,-0.00777791,0.08789503,0.00025673,0.00115588,0.00075662,0.00057679,-0
 .00382823,-0.00027203,0.08453264,-0.27582754,-0.07658121,0.00755799,-0
 .02009225,-0.00735484,-0.09147813,0.29580780,-0.00274335,0.00055919,-0
 .00017830,-0.00514611,0.01224414,0.00254795,0.02944253,-0.07784548,-0.
 07440079,-0.00531475,0.01222783,0.00407772,-0.02804115,0.08300427,0.07
 761946,0.00108703,-0.00072642,-0.00019293,-0.00074891,-0.00223641,-0.0
 3487573,-0.05299988,-0.00130489,-0.00860692,0.00107818,0.00266871,0.02
 067372,-0.00002029,-0.00064536,0.01126013,0.05584913,-0.00039641,0.000
 37266,0.00068668,-0.00008651,-0.00109476,0.00500094,-0.00109148,-0.051
 49844,-0.00332112,0.00260168,0.00166847,0.02457336,-0.00159039,0.00073
 860,-0.03160529,-0.00113835,0.05275582,-0.00009485,-0.00038860,0.00013
 147,-0.00020730,-0.00043465,-0.01037466,-0.01113499,-0.00394454,-0.323
 41428,-0.00028331,-0.00076816,-0.00997260,0.00002986,-0.00020629,-0.00
 988383,0.01332960,0.00593218,0.35154355,0.01038110,0.00640515,-0.00486
 589,-0.13046590,-0.04594123,0.02911455,-0.02858278,-0.02539144,0.01445
 348,-0.00580386,0.00063798,-0.00206366,0.00129908,-0.00064785,0.000518
 37,0.00238162,-0.00034847,0.00067523,0.57698620,-0.01968673,-0.0295186
 3,0.01171836,-0.04783068,-0.13469641,0.03272513,-0.00304710,0.00269131
 ,-0.00208627,0.00231428,0.00054278,0.00056556,0.00105136,0.00043356,0.
 00001531,0.00059277,0.00005318,0.00032481,-0.04479671,0.55252969,-0.00
 472704,-0.00410445,0.00172885,0.03133703,0.03367843,-0.11000432,-0.007
 40292,-0.00898270,0.00579746,-0.00374548,-0.00014159,-0.00033664,0.000
 38841,0.00003000,0.00002570,-0.00088084,-0.00073633,0.00098576,0.02611
 671,0.03079851,0.58651053,-0.00051814,0.00023219,-0.00046720,-0.016665
 02,0.00359879,-0.00811190,-0.00125072,-0.00412560,0.00284829,-0.001306
 94,0.00005467,-0.00059431,0.00038892,0.00008266,0.00005024,0.00025488,
 0.00002835,-0.00006522,-0.28721409,0.01578916,-0.09488701,0.31518390,-
 0.00040671,0.00083567,-0.00097258,-0.02269190,0.00247873,-0.01159084,-
 0.00202105,-0.00346754,0.00250921,-0.00143179,0.00036010,-0.00021301,-
 0.00021005,0.00026702,0.00012064,0.00025716,-0.00013905,0.00006663,0.0
 1643145,-0.05291686,0.00782834,-0.01805293,0.06094063,-0.00074636,-0.0
 0022768,0.00039671,0.01503668,-0.00337419,0.00582260,0.00148247,0.0024
 7452,-0.00079493,0.00085342,0.00021774,0.00061048,-0.00029752,0.000129
 85,-0.00011433,0.00031708,0.00004769,0.00029198,-0.09652863,0.00747182
 ,-0.09116719,0.10441696,-0.01070706,0.09371788,0.00047371,0.00067798,-
 0.00056788,-0.00181500,0.00353543,0.02237580,0.00147836,0.00061357,0.0
 0114522,0.00020446,0.00001045,-0.00032511,-0.00006975,-0.00002610,-0.0
 0003051,-0.00010040,-0.00018136,-0.00078449,-0.05239385,0.00017667,0.0
 1024690,0.00324358,-0.00380405,-0.03166727,0.05196366,0.00073699,0.001
 85943,0.00070463,-0.00120856,0.00219281,0.02701953,0.00150809,0.000608
 55,-0.00006331,0.00023940,-0.00008581,-0.00014844,-0.00005385,-0.00002
 115,-0.00010801,-0.00031437,0.00011900,-0.00071414,0.00045354,-0.05409
 994,-0.02713816,-0.00022581,-0.00075692,0.00309033,0.00228600,0.056959
 18,-0.00013136,-0.00024741,0.00051620,0.00057336,-0.00135460,-0.013421
 40,-0.00077382,-0.00020908,0.00086566,0.00005658,0.00014873,0.00032639
 ,-0.00004366,0.00001055,0.00000333,0.00054562,-0.00018079,0.00032399,0
 .01125589,-0.02621935,-0.32041756,0.00054634,-0.00128167,-0.01085780,-
 0.01399945,0.02757326,0.34822547,-0.00349855,-0.00361625,0.00124582,0.
 00691055,-0.02116790,-0.00541261,0.00102223,-0.00048500,-0.00040114,0.
 00033636,0.00018381,0.00004763,-0.00043142,-0.00013060,0.00015820,-0.0
 0005897,0.00004576,-0.00005264,-0.08439595,0.09251738,0.02105839,-0.01
 069838,0.02905779,0.00743091,-0.00095641,0.00007840,0.00004130,0.09022
 951,-0.00398190,-0.00172899,0.00181932,0.00831318,-0.02228807,-0.00521
 212,0.00141154,0.00089721,-0.00052577,0.00002380,0.00038770,0.00026409
 ,-0.00077291,0.00031122,-0.00001219,-0.00013757,-0.00003912,-0.0000242
 6,0.08935481,-0.28337776,-0.05402562,0.00081359,-0.00070107,0.00027345
 ,0.00044523,-0.00167821,-0.00084988,-0.09618972,0.30770364,0.00190060,
 0.00254899,-0.00029812,-0.00517172,0.01418494,0.00225711,-0.00054470,-
 0.00035575,0.00027845,-0.00014314,0.00001762,-0.00015550,0.00002811,-0
 .00010925,0.00016357,0.00010791,-0.00009014,-0.00001674,0.02101655,-0.
 05556249,-0.06230809,-0.00438459,0.01305098,0.00244230,0.01230564,-0.0
 3160536,-0.00601705,-0.02469869,0.05744356,0.06320763,-0.08258603,-0.0
 0068477,0.02209738,-0.00305515,0.00685791,0.01219301,0.00103978,-0.002
 25926,0.00154444,-0.00063667,0.00041957,0.00049419,-0.00005754,-0.0006
 4832,-0.00156609,-0.00143545,0.00225645,-0.00150076,0.00091369,-0.0002
 4610,-0.00189164,-0.00047879,-0.00061692,-0.00057167,0.00098990,-0.000
 22666,0.00077780,-0.00087721,-0.00033039,0.00080231,0.98737824,-0.0033
 7521,-0.10970876,-0.02043527,0.00694074,-0.00885849,-0.03989557,0.0001
 8066,0.00074582,0.00031460,0.00000817,-0.00013136,0.00031980,-0.000515
 00,0.00016730,0.00020588,0.00131525,-0.00063512,0.00036132,-0.00050296
 ,0.00059068,-0.00200582,-0.00005092,-0.00022720,0.00042381,-0.00050676
 ,-0.00214205,0.00115904,0.00008136,0.00081907,0.00065159,0.00328297,0.
 28150706,0.00127095,-0.00071287,-0.18429627,0.01383347,-0.02555198,0.0
 0440945,0.00199977,0.00097898,0.00188621,-0.00032598,-0.00046110,-0.00
 001527,-0.00165774,0.00031082,-0.00109805,-0.00049695,0.00061152,-0.00
 105200,-0.00305535,0.00191513,0.00275101,0.00045909,-0.00038766,-0.000
 09661,0.00014847,-0.00009780,-0.00070135,0.00103020,0.00172090,-0.0010
 6652,-0.09524411,0.09873196,0.68497844,-0.02786551,0.00632499,0.013057
 51,0.00297888,-0.00714173,0.00352233,-0.00020304,0.00165536,-0.0001867
 5,0.00027826,-0.00033157,-0.00033613,-0.00029772,0.00035463,0.00049123
 ,0.00038184,-0.00094689,0.00057717,-0.00130085,-0.00004237,0.00033403,
 0.00040311,0.00032717,0.00031037,-0.00012774,-0.00003996,-0.00044415,0
 .00045484,0.00044171,-0.00040178,-0.55950566,0.04006126,0.23718683,0.7
 4506942,0.01206383,0.02865875,-0.00972067,-0.00097163,-0.00104695,0.00
 616261,-0.00006091,-0.00005009,-0.00034344,-0.00003806,0.00003577,-0.0
 0003872,0.00008011,0.00000606,0.00006016,-0.00011989,-0.00002748,0.000
 09815,0.00061230,-0.00131205,0.00074933,0.00006835,0.00016519,0.000145
 70,-0.00010427,-0.00002937,-0.00105905,0.00023992,-0.00002944,-0.00045
 957,0.03393683,-0.08480088,-0.02453874,-0.02752048,0.05087662,0.041033
 07,-0.00839142,-0.01419643,-0.00135957,0.00517435,-0.00631667,-0.00050
 392,-0.00074607,-0.00030269,-0.00000565,0.00017349,0.00003934,0.000518
 91,-0.00019948,0.00019441,0.00014482,0.00009598,0.00018729,0.00066743,
 0.00023216,-0.00042906,-0.00018702,0.00016423,0.00003082,-0.00012841,-
 0.00038708,0.00046830,-0.00016993,-0.00040955,0.00038265,0.21702356,-0
 .02679251,-0.22927281,-0.21383914,0.03904560,0.26243568,-0.17562131,0.
 00082461,-0.02638930,-0.01814439,0.00488684,-0.00965672,0.00137831,0.0
 0412756,0.00044951,0.00083345,-0.00023437,0.00002180,-0.00095617,0.000
 55484,-0.00069245,-0.00034582,0.00009228,-0.00035983,0.00041332,-0.000
 27217,0.00031344,-0.00009366,-0.00026729,0.00016983,-0.00011263,0.0000
 5823,-0.00014628,0.00010969,0.00016957,0.00010090,-0.01113384,0.001143
 03,-0.00907639,0.00858472,-0.00108770,0.00497610,0.34811560,0.01371655
 ,-0.10315481,-0.00001955,0.03505058,-0.00438394,0.01881959,-0.00022175
 ,-0.00721961,-0.00182646,0.00006613,0.00032448,-0.00020920,0.00218562,
 -0.00028555,0.00073286,0.00013493,0.00002070,0.00032905,-0.00094827,0.
 00043836,-0.00032049,0.00071002,-0.00140415,0.00091427,0.00010356,-0.0
 0015602,0.00023011,0.00073193,0.00011087,0.00002035,-0.00837097,0.0006
 0952,-0.00648201,-0.00256877,0.00251004,-0.00265187,0.00078792,0.72940
 657,-0.06842437,0.00582778,-0.10977896,-0.00129430,0.00243973,-0.00279
 757,0.00067345,-0.00025002,0.00070852,-0.00027407,-0.00016465,-0.00003
 145,-0.00012616,-0.00019280,0.00016472,0.00022873,-0.00012663,0.000166
 27,0.00013315,0.00001349,0.00008784,-0.00040816,0.00026486,-0.00015245
 ,-0.00023787,-0.00010748,-0.00001327,-0.00006563,-0.00008422,0.0001518
 6,-0.03154154,0.00366535,-0.02792078,-0.01093897,-0.00164747,-0.010965
 02,0.11334110,0.04469436,0.58367175,-0.00504285,0.03450308,-0.01625225
 ,-0.00531023,-0.00062339,-0.00382190,-0.00003844,0.00161217,0.00043093
 ,-0.00001653,-0.00006460,0.00005005,-0.00050195,0.00006268,-0.00014230
 ,0.00001544,-0.00002809,-0.00004115,-0.00037044,-0.00077306,-0.0001447
 3,0.00040948,0.00026290,0.00010791,0.00004548,0.00002695,0.00004884,0.
 00020881,-0.00001316,0.00015135,-0.00123499,0.00076301,0.00019114,0.00
 013763,0.00093735,0.00041839,-0.04208480,-0.02941878,-0.00473303,0.054
 05987,-0.00097524,0.00013525,0.00058145,0.00060597,-0.00014968,-0.0001
 0372,-0.00018513,0.00010349,0.00010087,0.00003800,-0.00002053,-0.00001
 825,-0.00005526,0.00005959,0.00001116,0.00005515,-0.00003439,-0.000011
 81,-0.00014157,0.00025230,0.00004233,0.00012290,-0.00000877,-0.0000316
 5,0.00004312,-0.00005200,0.00000490,0.00006193,0.00009752,0.00000836,-
 0.00002769,0.00079068,0.00080349,-0.00004262,-0.00034215,-0.00053641,0
 .00160251,-0.37699411,0.14097139,0.00411935,0.39825814,0.00234367,0.01
 441434,-0.00823469,-0.00069379,-0.00103539,-0.00094407,0.00002091,0.00
 031552,0.00041908,-0.00001924,0.00000799,0.00000670,-0.00012535,-0.000
 04787,-0.00003332,0.00009679,-0.00002078,0.00000906,0.00003487,-0.0001
 8616,0.00006008,0.00005306,0.00008620,-0.00012271,0.00006040,-0.000031
 61,0.00004716,-0.00002594,-0.00002897,0.00004676,-0.00235042,0.0018292
 2,-0.00130810,0.00054148,-0.00082918,-0.00006795,-0.01825091,0.1659039
 2,-0.12845184,0.01536574,-0.15530726,0.12614448,-0.00725265,-0.0230458
 1,-0.02734927,0.00274656,-0.00103154,-0.00196888,-0.00019372,-0.000477
 87,0.00070648,0.00002891,0.00001804,-0.00005246,0.00015668,-0.00005231
 ,0.00004738,0.00032589,-0.00001892,0.00019596,0.00050185,0.00088898,0.
 00003331,-0.00010235,-0.00067595,-0.00015947,-0.00018671,-0.00016785,0
 .00011265,-0.00008039,-0.00000421,-0.00005142,-0.00650879,0.00062309,0
 .00076632,0.00184859,-0.00057908,0.00159969,-0.04425668,0.00203300,-0.
 01814007,-0.00050045,-0.00163763,0.00038515,0.05412321,-0.00092105,0.0
 0636703,0.00664746,0.00198307,0.00073943,0.00267150,0.00008721,-0.0005
 6235,-0.00018810,-0.00018680,-0.00000877,-0.00002878,0.00006891,-0.000
 02200,0.00004365,-0.00011835,-0.00001762,-0.00009818,0.00061757,0.0002
 1283,0.00042440,-0.00061884,-0.00213747,0.00121380,-0.00018186,0.00015
 682,-0.00027421,-0.00026859,0.00014366,-0.00026935,0.00205137,-0.00075
 140,0.00146235,0.00026449,0.00009851,0.00101914,-0.01924730,-0.2302522
 3,-0.18781799,-0.00287758,-0.02460791,-0.03112405,0.01756028,0.2496527
 7,0.00057362,-0.00894342,-0.01465780,0.00097187,-0.00100843,0.00176940
 ,-0.00014062,-0.00036649,0.00015802,0.00007460,0.00006711,-0.00000838,
 0.00014661,-0.00005844,0.00006365,0.00017964,-0.00005766,0.00009484,-0
 .00036302,-0.00002975,-0.00031851,0.00032029,0.00175282,-0.00018942,0.
 00021866,-0.00010385,0.00021845,0.00032271,-0.00014339,0.00020480,-0.0
 0305962,-0.00000388,-0.00164100,-0.00040012,0.00009223,-0.00035174,-0.
 04348485,-0.20723043,-0.27581378,0.00343425,0.01408130,0.01518892,0.04
 123581,0.20526540,0.27959558,-0.01366014,-0.00072401,-0.00037354,-0.00
 080698,0.00291362,-0.00002014,-0.00027873,-0.00119870,-0.00034169,0.00
 000844,0.00022366,0.00010777,0.00050224,-0.00029210,0.00005018,-0.0000
 0972,0.00027024,0.00007935,0.00006851,-0.00072714,-0.00042106,-0.00014
 760,0.00183724,0.00020828,-0.00012810,0.00048485,-0.00011133,0.0003750
 0,-0.00057215,0.00007738,-0.04194616,-0.00221913,-0.00395729,-0.014309
 43,-0.00128229,-0.01739817,-0.02877051,-0.00128191,0.01285327,-0.00121
 709,-0.00196313,0.00333517,0.00278987,0.00144550,0.00016545,0.16458000
 ,0.00226980,-0.00085346,0.00018152,0.00064035,-0.00003443,-0.00070800,
 -0.00003826,-0.00007538,0.00024801,-0.00011521,-0.00003859,-0.00003684
 ,-0.00003726,0.00003425,-0.00001911,0.00002708,-0.00001591,-0.00002501
 ,0.00124127,0.00092100,0.00057844,0.00043625,-0.00386964,-0.00063136,0
 .00012009,-0.00026915,0.00010394,-0.00071897,0.00011140,-0.00010540,-0
 .00016870,0.00136109,0.00035482,-0.00660184,-0.01124941,-0.00575928,-0
 .00358082,-0.01305910,0.00039068,-0.00816902,0.00152999,0.00621411,0.0
 0578580,0.00100807,-0.00357911,0.02413029,0.07763665,0.00587150,-0.002
 56743,0.00890257,-0.00131279,-0.00001857,-0.00145676,0.00009447,0.0006
 1209,0.00019253,0.00005682,-0.00001862,0.00001559,-0.00021899,0.000103
 89,-0.00017774,-0.00014389,0.00009219,-0.00017135,0.00048056,0.0000729
 8,0.00042145,0.00027669,-0.00110732,-0.00042217,-0.00018552,0.00028049
 ,-0.00033354,-0.00007451,0.00011363,-0.00029249,-0.02213489,0.00126580
 ,0.00854206,-0.01173456,-0.00233260,-0.03636110,0.01163579,-0.00383621
 ,-0.03249154,0.00514976,0.00105274,-0.00462182,0.00577516,0.00119013,-
 0.00470572,0.00007872,0.00476171,0.13152913,-0.00001009,0.00000631,-0.
 00001742,0.00000359,-0.00000096,0.00000241,-0.00000030,-0.00000068,0.0
 0000008,-0.00000019,-0.00000018,-0.00000026,0.00000021,-0.00000002,0.0
 0000043,0.00000066,-0.00000056,0.00000045,0.00000083,-0.00000077,0.000
 00009,-0.00000005,0.00000245,-0.00000126,0.00000093,-0.00000186,0.0000
 0156,-0.00000053,0.00000023,0.00000035,0.00007633,-0.00000103,-0.00002
 872,-0.00010921,0.00001748,0.00001565,0.00007069,-0.00004971,-0.000002
 70,-0.00001570,0.00000113,0.00000961,-0.00001453,-0.00000087,0.0000070
 0,0.00037734,0.00030061,-0.00074395,0.06724095,-0.00000566,0.00000262,
 -0.00000890,-0.00000031,0.00000448,-0.00000094,-0.00000032,-0.00000191
 ,-0.00000056,-0.00000001,0.00000029,0.00000012,0.00000110,-0.00000058,
 0.00000030,-0.00000017,0.00000058,0.00000014,0.00000119,-0.00000007,0.
 00000014,-0.00000241,0.00000340,-0.00000022,-0.00000109,-0.00000002,-0
 .00000032,0.00000105,-0.00000134,0.00000072,-0.00004546,-0.00000179,0.
 00000523,0.00005505,0.00000285,0.00000333,0.00002344,0.00000854,-0.000
 00626,0.00000165,-0.00000305,0.00000033,-0.00000602,0.00000093,0.00000
 430,-0.00018716,-0.00012619,0.00006579,-0.00015233,0.06132858,-0.00000
 812,0.00000479,-0.00001446,0.00000173,-0.00000009,0.00000177,-0.000000
 14,-0.00000095,-0.00000006,-0.00000029,-0.00000015,-0.00000003,0.00000
 033,-0.00000004,0.00000014,0.00000025,-0.00000020,0.00000040,-0.000000
 26,-0.00000133,-0.00000131,-0.00000110,0.00000326,-0.00000005,0.000000
 72,-0.00000064,0.00000088,0.00000049,-0.00000006,0.00000069,0.00003555
 ,-0.00000102,-0.00001501,-0.00005271,0.00002057,0.00001740,0.00005303,
 -0.00002419,-0.00001418,-0.00000611,-0.00000120,0.00000390,0.00000087,
 0.00000163,0.00000379,0.00009667,-0.00001579,-0.00040740,-0.01248140,0
 .00919939,0.34504303,-0.00001141,0.00000652,-0.00002403,0.00000034,0.0
 0000828,0.00000260,-0.00000107,-0.00000385,-0.00000097,0.00000004,0.00
 000066,0.00000006,0.00000166,-0.00000101,0.00000047,0.00000049,0.00000
 053,0.00000024,0.00000160,-0.00000380,-0.00000191,-0.00000247,0.000005
 64,0.00000251,-0.00000179,0.00000163,0.00000031,0.00000141,-0.00000212
 ,0.00000029,-0.00006391,-0.00000378,0.00000406,0.00007265,0.00000303,0
 .00001066,0.00006035,-0.00001094,-0.00002492,-0.00000788,-0.00000039,0
 .00001487,-0.00000215,-0.00000280,0.00000542,-0.00029304,0.00001662,-0
 .00010946,0.00030372,-0.00085914,-0.00023922,0.17994508,0.00001658,-0.
 00000895,0.00002815,-0.00000063,-0.00000849,-0.00000254,0.00000126,0.0
 0000424,0.00000096,0.00000031,-0.00000072,-0.00000016,-0.00000174,0.00
 000106,-0.00000038,-0.00000031,-0.00000044,-0.00000037,0.00000105,0.00
 000296,0.00000336,0.00000320,-0.00000911,-0.00000337,0.00000107,-0.000
 00096,-0.00000007,-0.00000193,0.00000219,-0.00000063,0.00005439,0.0000
 0431,-0.00000063,-0.00006091,-0.00001293,-0.00001038,-0.00006440,0.000
 01800,0.00002467,0.00000497,-0.00000005,-0.00001195,0.00001383,0.00000
 205,-0.00000816,0.00033969,0.00011167,0.00021064,-0.00004562,0.0011533
 9,-0.00032125,0.13536917,0.20413240,0.00000013,-0.00000150,-0.00000193
 ,0.00000072,0.00000139,0.00000062,-0.00000029,-0.00000071,0.00000067,0
 .,0.00000008,0.00000004,0.00000020,-0.00000022,-0.00000015,0.00000034,
 0.00000014,-0.00000020,-0.00000086,-0.00000046,0.00000008,0.00000017,-
 0.00000134,-0.00000060,-0.00000009,0.00000097,-0.00000039,0.00000057,0
 .00000005,0.00000012,-0.00001487,0.00000114,0.00000187,0.00001197,-0.0
 0000674,-0.00000089,-0.00000011,-0.00000141,-0.00000099,-0.00000554,-0
 .00000203,0.00000069,0.00000190,0.00000105,0.00000154,-0.00008449,0.00
 007314,0.00001821,-0.00058802,0.00058844,0.00038556,-0.05811534,-0.059
 07161,0.07440807,-0.00000116,-0.00000017,0.00000246,-0.00000151,0.0000
 0278,-0.00000213,-0.00000067,-0.00000025,-0.00000010,0.00000001,0.0000
 0025,0.00000027,0.00000034,-0.00000029,0.00000007,0.00000001,0.0000001
 4,-0.00000015,0.00000009,-0.00000162,0.00000020,0.00000083,0.00000103,
 -0.00000136,-0.00000033,0.00000077,-0.00000052,0.00000037,-0.00000040,
 -0.00000048,-0.00004224,-0.00000035,0.00001177,0.00005445,-0.00000205,
 -0.00000077,-0.00000467,0.00000715,-0.00000792,0.00000360,0.00000163,0
 .00000015,0.00000345,0.00000161,-0.00000058,-0.00009787,-0.00007668,0.
 00022687,0.00011954,0.00208829,0.00043350,-0.00243379,0.00231184,0.022
 68369,0.05496592,0.00000159,-0.00000113,0.00000212,0.00000046,-0.00000
 264,0.00000016,0.00000015,0.00000085,0.00000055,-0.00000013,-0.0000001
 9,-0.00000013,-0.00000040,0.00000012,-0.00000011,-0.00000010,-0.000000
 22,0.00000002,-0.00000026,0.00000050,0.00000083,-0.00000018,-0.0000008
 7,0.00000029,0.,-0.00000022,-0.00000006,-0.00000026,0.00000029,-0.0000
 0036,0.00002385,-0.00000077,-0.00000451,-0.00003178,0.00000006,0.00000
 176,-0.00000152,-0.00000748,0.00000031,-0.00000139,0.00000165,0.000000
 79,0.00000135,0.00000017,-0.00000043,0.00007674,0.00004055,-0.00007863
 ,0.00236135,-0.00604312,-0.00163118,-0.00119025,0.00175347,0.02398874,
 -0.00465897,0.05608158,-0.00000779,0.00000497,-0.00001394,0.00000045,0
 .00000278,0.00000150,-0.00000037,-0.00000185,-0.00000093,0.00000008,0.
 00000029,0.00000006,0.00000078,-0.00000052,0.00000023,0.00000016,0.000
 00036,0.00000040,-0.00000104,-0.00000104,-0.00000197,-0.00000055,0.000
 00316,0.00000067,0.00000017,0.00000046,0.00000057,0.00000070,-0.000000
 77,0.00000047,-0.00002047,-0.00000450,-0.00000298,0.00002059,0.0000082
 4,0.00001001,0.00003954,-0.00000590,-0.00000990,-0.00000201,-0.0000023
 1,0.00000329,-0.00000872,0.00000015,0.00000507,-0.00011906,-0.00007177
 ,-0.00013062,0.00085241,-0.00174558,0.00106803,0.00070790,-0.00008243,
 -0.00774368,-0.03544069,0.01708438,0.34695141,0.00001391,-0.00000473,0
 .00002266,-0.00000097,-0.00000793,-0.00000217,0.00000008,0.00000362,0.
 00000174,-0.00000054,-0.00000110,-0.00000031,-0.00000154,0.00000130,-0
 .00000031,-0.00000011,-0.00000073,-0.00000018,0.00000111,0.00000260,0.
 00000429,-0.00000098,-0.00000335,-0.00000215,0.00000123,-0.00000319,-0
 .00000014,-0.00000221,0.00000197,-0.00000023,0.00008649,0.00000248,-0.
 00000796,-0.00009570,-0.00001422,-0.00000536,-0.00006264,0.00000771,0.
 00003626,0.00000120,0.00000419,-0.00000540,0.00000520,-0.00000137,-0.0
 0000564,0.00041062,0.00026775,-0.00003946,-0.00083285,0.00299126,0.000
 90130,-0.16704227,-0.12403342,0.05172548,-0.05564840,0.00163944,0.0317
 3022,0.59709760,0.00000347,-0.00000524,0.00001184,0.00000151,-0.000003
 54,0.00000068,0.00000004,0.00000146,0.00000016,-0.00000021,-0.00000028
 ,-0.00000038,-0.00000076,0.00000064,-0.00000004,0.00000037,-0.00000068
 ,-0.00000009,0.00000072,0.00000056,-0.00000074,-0.00000004,-0.00000502
 ,0.00000172,-0.00000058,-0.00000023,0.00000015,-0.00000106,0.00000106,
 -0.00000021,0.00004525,0.00000321,-0.00000791,-0.00005777,-0.00002693,
 -0.00000618,-0.00004638,-0.00002436,0.00000396,-0.00001338,0.00000604,
 0.00000598,0.00001430,-0.00000073,-0.00000991,0.00004999,0.00034070,-0
 .00007812,0.00089781,-0.00355952,-0.00157242,-0.12466051,-0.18711854,0
 .05398660,0.00158046,-0.05205561,-0.01484220,0.03293712,0.51923486,0.0
 0001779,-0.00000898,0.00003625,-0.00000153,-0.00000984,-0.00000560,0.0
 0000037,0.00000564,0.00000250,-0.00000007,-0.00000135,-0.00000018,-0.0
 0000244,0.00000127,-0.00000055,-0.00000050,-0.00000064,-0.00000044,0.0
 0000383,0.00000226,0.00000369,0.00000246,-0.00000649,-0.00000235,0.000
 00166,-0.00000159,-0.00000054,-0.00000302,0.00000194,-0.00000102,0.000
 06931,0.00000638,0.00000281,-0.00006937,-0.00001095,-0.00001586,-0.000
 10004,0.00000820,0.00001589,0.00001136,0.00000648,-0.00001242,0.000017
 88,0.00000280,-0.00001408,0.00036849,0.00012739,0.00028623,0.01127365,
 -0.03497436,-0.00865277,0.05167465,0.05424667,-0.07410654,0.03173608,-
 0.01245764,-0.31954873,0.01185013,-0.02613134,0.59466777,0.00000005,-0
 .00001989,0.00003113,-0.00000912,0.00001485,-0.00000920,-0.00000097,-0
 .00000294,-0.00000141,0.00000139,0.00000171,0.00000109,0.00000181,-0.0
 0000129,-0.00000092,-0.00000072,0.00000320,-0.00000109,-0.00000273,0.0
 0000019,-0.00000274,-0.00000318,-0.00000010,0.00001127,-0.00000425,0.0
 0000477,-0.00000249,0.00000366,-0.00000267,-0.00000140,-0.00032666,0.0
 0000678,0.00009216,0.00045018,-0.00001209,-0.00005060,-0.00015462,0.00
 006659,-0.00007282,0.00002469,-0.00001081,-0.00000834,0.00001466,-0.00
 000015,-0.00001513,-0.00158482,-0.00070541,0.00195577,-0.05036984,0.00
 244108,0.01023218,0.00899922,-0.02175702,-0.00893983,-0.00245238,0.003
 20422,0.00079601,-0.09611060,0.02792515,0.01169532,0.48786537,0.000084
 22,-0.00007023,0.00021392,-0.00000371,-0.00005764,-0.00001725,0.000006
 54,0.00003191,0.00000719,0.00000145,-0.00000414,-0.00000212,-0.0000127
 5,0.00000752,-0.00000363,-0.00000146,-0.00000418,-0.00000323,0.0000105
 5,0.00002161,0.00001946,0.00000777,-0.00005917,0.00000307,-0.00000022,
 -0.00000606,-0.00000286,-0.00001181,0.00001257,-0.00000639,0.00035173,
 0.00002932,0.00002585,-0.00035229,-0.00011215,-0.00014439,-0.00063985,
 -0.00000451,0.00004804,0.00000838,0.00003967,-0.00003827,0.00013160,-0
 .00000578,-0.00010300,0.00057785,0.00069610,0.00164190,0.00105035,-0.0
 5140522,-0.00907258,0.00925710,-0.01947499,-0.00642036,0.00091737,-0.0
 0265144,-0.00077367,0.03054049,-0.18016765,-0.03303218,0.00818792,0.51
 113741,-0.00008854,0.00007017,-0.00021411,0.00000771,0.00004761,0.0000
 2870,-0.00000644,-0.00002866,-0.00000937,-0.00000085,0.00000459,0.0000
 0174,0.00001110,-0.00000680,0.00000337,0.00000229,0.00000230,0.0000032
 4,-0.00001008,-0.00002031,-0.00002333,-0.00001399,0.00005238,0.0000060
 7,-0.00000048,0.00000550,0.00000235,0.00000996,-0.00001156,0.00000346,
 -0.00024029,-0.00003291,-0.00004488,0.00019267,0.00009089,0.00014061,0
 .00062016,-0.00007985,-0.00002893,-0.00003867,-0.00003120,0.00005482,-
 0.00013688,-0.00000373,0.00009727,-0.00066536,-0.00016283,-0.00247763,
 0.01272409,-0.00845425,-0.31953247,-0.00508506,0.01050531,0.00205431,0
 .01165936,-0.03454062,-0.00885662,0.01156678,-0.03029490,-0.09725311,-
 0.02596258,0.00450162,0.62135659,0.00000033,-0.00000066,0.00000032,-0.
 00000172,0.00000246,0.00000037,-0.00000010,-0.00000066,-0.00000030,0.0
 0000007,0.00000030,0.00000004,0.00000028,-0.00000021,0.,-0.00000018,0.
 00000010,-0.00000010,-0.00000017,-0.00000004,0.00000021,0.00000047,-0.
 00000009,0.00000109,-0.00000062,0.00000065,-0.00000041,0.00000038,-0.0
 0000015,-0.00000004,-0.00003930,-0.00000114,0.00000978,0.00005302,-0.0
 0000400,-0.00000328,-0.00000691,0.00001374,-0.00000356,0.00000269,-0.0
 0000142,-0.00000060,-0.00000025,-0.00000043,0.00000052,-0.00012925,-0.
 00005672,0.00020009,-0.00273208,-0.00371365,0.00121500,-0.00011976,0.0
 0015094,-0.00019697,0.00034869,-0.00037093,-0.00044581,0.00056834,0.00
 150140,-0.00041477,-0.00332554,0.00060118,0.02495114,0.05779611,0.0000
 0423,-0.00000225,0.00000817,-0.00000038,-0.00000156,-0.00000134,0.0000
 0015,0.00000112,0.00000045,-0.00000005,-0.00000024,-0.00000002,-0.0000
 0042,0.00000027,-0.00000016,-0.00000006,-0.00000008,-0.00000011,0.0000
 0022,0.00000078,0.00000103,0.00000045,-0.00000132,-0.00000067,-0.00000
 006,-0.00000040,0.00000045,-0.00000065,0.00000057,-0.00000004,0.000007
 35,0.00000224,0.00000229,-0.00000669,-0.00000983,-0.00000520,-0.000026
 11,0.00000186,0.00000743,0.00000076,0.00000201,-0.00000170,0.00000322,
 0.00000006,-0.00000312,0.00004462,0.00005537,0.00009282,-0.00387841,-0
 .00312945,0.00151562,0.00002197,0.00025404,-0.00030814,0.00010374,-0.0
 0023931,-0.00052706,0.00043701,0.00185167,0.00103831,-0.00198291,-0.00
 031606,0.02599387,0.00297164,0.05305393,-0.00000784,0.00000412,-0.0000
 1328,0.00000066,0.00000380,0.00000082,-0.00000068,-0.00000220,-0.00000
 065,-0.00000001,0.00000030,0.00000008,0.00000081,-0.00000051,0.0000002
 7,0.00000005,0.00000023,0.00000040,-0.00000083,-0.00000062,-0.00000050
 ,-0.00000092,0.00000324,0.00000053,-0.00000010,0.00000039,0.00000041,0
 .00000076,-0.00000067,0.00000015,-0.00002174,-0.00000208,-0.00000209,0
 .00002153,0.00000714,0.00000926,0.00003609,-0.00000321,-0.00000879,-0.
 00000027,-0.00000214,0.00000320,-0.00000757,0.00000064,0.00000436,-0.0
 0010844,-0.00007849,-0.00010071,0.00142283,0.00121819,0.00100631,0.000
 02017,0.00003449,0.00029098,-0.00015065,0.00065179,0.00027105,-0.00022
 603,-0.00051530,0.00073205,0.00124153,-0.00013617,-0.00854690,-0.03986
 315,0.00184250,0.35585443,0.00004191,-0.00003178,0.00009854,-0.0000002
 0,-0.00002455,-0.00001152,0.00000226,0.00001434,0.00000416,0.00000065,
 -0.00000235,-0.00000101,-0.00000525,0.00000354,-0.00000138,-0.00000055
 ,-0.00000180,-0.00000157,0.00000517,0.00001109,0.00000860,0.00000535,-
 0.00002543,-0.00000241,0.00000067,-0.00000389,-0.00000094,-0.00000561,
 0.00000513,-0.00000169,0.00016711,0.00001494,0.00000807,-0.00016688,-0
 .00004676,-0.00005293,-0.00027343,0.00000809,0.00003185,0.00000625,0.0
 0001810,-0.00001843,0.00005269,-0.00000034,-0.00004128,0.00060650,0.00
 038127,0.00070236,-0.00316568,-0.00368334,0.00175264,-0.00044268,0.004
 05561,0.00097255,0.00014898,0.00032063,0.00007898,0.00869988,0.0043820
 7,-0.00382395,-0.13264517,-0.05289282,0.02484531,-0.05533649,0.0009534
 3,0.03844256,0.55798813,-0.00004450,0.00002893,-0.00009754,0.00000071,
 0.00003069,0.00000808,-0.00000291,-0.00001662,-0.00000445,-0.00000065,
 0.00000252,0.00000146,0.00000639,-0.00000390,0.00000145,0.00000054,0.0
 0000261,0.00000156,-0.00000312,-0.00001063,-0.00001029,-0.00000599,0.0
 0002792,0.00000162,-0.00000069,0.00000355,0.00000071,0.00000671,-0.000
 00664,0.00000296,-0.00022205,-0.00001316,0.00000545,0.00024144,0.00005
 523,0.00006418,0.00027496,0.00000075,-0.00004866,-0.00000183,-0.000020
 35,0.00001979,-0.00005424,0.00000148,0.00004507,-0.00075580,-0.0005497
 8,-0.00056321,-0.00149466,-0.00154794,0.00108603,0.00187216,-0.0050253
 3,-0.00169452,-0.00066577,0.00219038,0.00059314,-0.02199490,-0.0312629
 0,0.01013552,-0.05307593,-0.14145888,0.02680523,0.00050274,-0.05240730
 ,-0.00195198,-0.05355883,0.55848506,0.00001721,-0.00001574,0.00004549,
 -0.00000166,-0.00001177,-0.00000571,0.00000082,0.00000637,0.00000231,0
 .00000008,-0.00000117,-0.00000048,-0.00000274,0.00000157,-0.00000068,-
 0.00000047,-0.00000092,-0.00000079,0.00000221,0.00000398,0.00000471,0.
 00000279,-0.00001112,-0.00000369,0.00000016,-0.00000227,-0.00000036,-0
 .00000238,0.00000244,-0.00000036,0.00008432,0.00000518,0.00000449,-0.0
 0008204,-0.00000735,-0.00003124,-0.00011796,-0.00000195,0.00000448,0.0
 0000587,0.00000795,-0.00001082,0.00003419,0.00000245,-0.00002063,0.000
 29532,0.00009765,0.00030805,0.02531564,0.02699445,-0.00993783,0.000557
 26,-0.00287472,0.00000191,-0.00085883,-0.00078466,0.00073567,-0.007420
 72,-0.00752494,0.00378760,0.02358580,0.02633454,-0.09821537,0.03441044
 ,-0.00423125,-0.32761309,0.01644748,0.01818179,0.60548119,-0.00000472,
 0.00000377,-0.00001103,-0.00000033,0.00000270,0.00000193,-0.00000006,-
 0.00000130,-0.00000073,0.00000013,0.00000021,0.00000010,0.00000051,-0.
 00000036,0.00000014,0.00000003,0.00000023,0.00000008,-0.00000146,-0.00
 000129,-0.00000085,-0.00000004,0.00000230,0.00000178,-0.00000040,0.000
 00052,0.00000007,0.00000108,-0.00000060,-0.00000034,-0.00002199,-0.000
 00319,0.00000053,0.00002318,0.00000697,0.00000561,0.00002972,-0.000000
 70,-0.00000539,0.00000006,-0.00000173,0.00000191,-0.00000548,0.0000001
 1,0.00000420,-0.00008046,-0.00006238,-0.00006000,0.00070210,0.00085134
 ,-0.00018911,0.00055669,-0.00134843,-0.00014657,-0.00014182,0.00012213
 ,-0.00001046,-0.00320218,-0.00283110,0.00159133,0.00664336,-0.02229516
 ,-0.00816560,-0.00212743,0.00306620,0.00051680,-0.07843249,0.07950466,
 0.02504923,0.08251002,0.00000344,-0.00000152,0.00000610,0.00000025,-0.
 00000385,-0.00000004,0.00000033,0.00000172,0.00000014,0.00000022,-0.00
 000012,-0.00000024,-0.00000083,0.00000035,-0.00000005,-0.00000003,-0.0
 0000031,-0.00000005,-0.00000072,0.00000108,0.00000010,0.00000023,-0.00
 000271,0.00000184,0.00000037,-0.00000028,0.00000020,-0.00000111,0.0000
 0051,-0.00000059,0.00002500,-0.00000094,-0.00000379,-0.00003039,-0.000
 00177,-0.00000380,-0.00001370,0.00000047,0.00000604,0.00000076,0.00000
 050,-0.00000232,0.00000180,-0.00000007,-0.00000280,0.00010224,0.000043
 50,-0.00000946,0.00027948,0.00073596,0.00038464,0.00046970,-0.00151679
 ,-0.00051800,-0.00002572,0.00029973,-0.00007749,-0.00488570,-0.0022588
 6,0.00255033,0.00895479,-0.02099206,-0.00735637,-0.00049766,0.00129292
 ,-0.00015430,0.07650789,-0.27654651,-0.06965695,-0.08300423,0.30142931
 ,0.00000083,-0.00000009,0.00000056,-0.00000011,-0.00000042,0.00000095,
 0.00000013,0.00000047,0.00000001,0.00000020,0.00000003,0.00000002,0.00
 000009,0.00000009,0.00000012,-0.00000004,-0.00000014,-0.00000007,0.000
 00005,0.00000062,0.00000053,0.00000079,-0.00000109,-0.00000101,-0.0000
 0030,-0.00000015,-0.00000028,0.00000008,0.00000075,-0.00000014,0.00000
 350,0.00000087,-0.00000001,-0.00000492,-0.00000059,-0.00000174,-0.0000
 0825,-0.00000021,-0.00000230,-0.00000038,0.00000029,0.00000056,0.00000
 134,-0.00000035,-0.00000053,0.00000408,0.00000397,0.00000643,-0.000755
 61,-0.00020622,0.00043434,0.00004851,0.00055535,0.00056180,-0.00004169
 ,0.00033340,0.00030298,0.00153977,0.00124546,-0.00009935,-0.00422824,0
 .01005824,0.00185718,0.01106347,-0.03128911,-0.00705910,0.02480271,-0.
 07120288,-0.07386880,-0.02817986,0.07620791,0.07314650,0.00012337,-0.0
 0002505,0.00020221,0.00005961,-0.00021739,0.00002115,0.00001669,0.0000
 8173,0.00002043,0.00000151,-0.00001690,-0.00000927,-0.00003259,0.00002
 276,-0.00000090,0.00000389,-0.00002244,-0.00000084,0.00000722,0.000049
 29,0.00003804,0.00001263,-0.00010085,-0.00002733,0.00001718,-0.0000450
 9,0.00001428,-0.00003168,0.00003914,0.00000077,0.00267090,0.00002540,-
 0.00060299,-0.00364407,0.00001070,-0.00007750,-0.00018287,-0.00067035,
 0.00025033,-0.00018066,0.00011421,0.00003138,0.00004953,-0.00004959,-0
 .00010331,0.00894427,0.00424557,-0.00976222,0.00087509,-0.00020535,0.0
 0014653,0.00002901,0.00015699,-0.00029628,0.00013087,-0.00039304,-0.00
 104525,-0.00067641,0.00081016,0.00078054,-0.00225203,0.00028000,0.0020
 4795,-0.00043186,0.00010653,-0.00319145,-0.00270983,-0.00055553,0.0003
 3794,0.00005991,-0.00018103,-0.00034854,0.36560311,0.00012077,-0.00003
 586,0.00016913,0.00004256,-0.00015944,0.00000474,0.00001149,0.00006138
 ,0.00001572,0.00000170,-0.00001121,-0.00000696,-0.00002531,0.00001650,
 -0.00000092,0.00000280,-0.00001535,-0.00000175,0.00000261,0.00004802,0
 .00003878,0.00002007,-0.00008267,-0.00003317,0.00001081,-0.00003369,0.
 00000851,-0.00002366,0.00002875,0.00000049,0.00178337,-0.00003239,-0.0
 0039493,-0.00250278,-0.00022068,0.00010864,-0.00039500,-0.00059813,0.0
 0050780,-0.00018376,0.00010947,0.00006329,0.00001717,-0.00005272,-0.00
 007175,0.00452093,0.00516295,-0.00677002,-0.00018256,-0.00002057,-0.00
 007581,-0.00004895,0.00002446,0.00016299,0.00005854,-0.00010911,0.0010
 1555,0.00083688,-0.00055855,-0.00062777,-0.00052627,-0.00044115,-0.001
 35884,-0.00003176,0.00001868,-0.00069019,-0.00084110,0.00017112,-0.000
 14185,0.00003696,-0.00001948,0.00006500,0.19715098,0.17032204,-0.00019
 750,0.00009300,-0.00036539,-0.00002378,0.00018574,0.00001811,-0.000015
 72,-0.00008149,-0.00002411,-0.00000093,0.00001518,0.00000862,0.0000328
 9,-0.00002207,0.00000428,-0.00000073,0.00001833,0.00000590,-0.00001914
 ,-0.00005557,-0.00005694,-0.00002379,0.00011984,0.00002971,-0.00001248
 ,0.00003786,-0.00000278,0.00003205,-0.00003714,0.00000763,-0.00189279,
 -0.00003506,0.00027449,0.00233437,0.00024293,0.00001010,0.00083218,0.0
 0025662,-0.00039007,0.00007212,-0.00011939,0.00003997,-0.00017426,0.00
 002915,0.00013928,-0.00758559,-0.00480133,0.00382458,-0.00096984,0.000
 19790,-0.00050320,0.00015033,-0.00009503,-0.00003696,-0.00028009,0.000
 46654,-0.00035205,-0.00069425,-0.00034724,-0.00036296,0.00456522,-0.00
 015538,0.00096060,-0.00137917,-0.00036205,-0.00220017,-0.00283500,0.00
 067463,-0.00124174,0.00018493,-0.00020236,0.00006656,-0.01374081,0.007
 25751,0.73877694,-0.00020466,-0.00000383,-0.00012585,0.00001705,0.0000
 3686,0.00002276,-0.00000588,-0.00002182,-0.00000454,0.00000050,0.00000
 243,0.00000157,0.00000964,-0.00000531,0.00000195,0.00000224,0.00000332
 ,0.00000299,-0.00003249,-0.00001866,-0.00002338,-0.00002914,0.00007398
 ,0.00000447,0.00000785,0.00000295,0.00000606,0.00001430,-0.00001071,0.
 00000631,-0.00015357,-0.00001676,0.00001098,0.00014487,0.00019129,-0.0
 0001281,0.00018546,-0.00030820,-0.00058210,-0.00003797,-0.00006073,0.0
 0005953,0.00001208,0.00001695,-0.00002833,-0.01043269,-0.00614237,-0.0
 0248430,-0.00832389,-0.00005930,-0.00234169,0.00033661,-0.00126514,0.0
 0045065,0.00074918,-0.00107982,-0.00023707,-0.01355545,0.00881082,-0.0
 0485251,-0.14460776,0.02350223,-0.03079706,0.00104271,0.00061800,-0.00
 029870,-0.02547140,-0.00079558,-0.00665834,0.00129638,0.00125437,-0.00
 012371,0.00801044,-0.00138955,0.02752476,0.48459701,-0.00025836,0.0001
 7867,-0.00044293,0.00001827,0.00010313,0.00004702,-0.00001326,-0.00006
 271,-0.00002030,-0.00000223,0.00000828,0.00000470,0.00002463,-0.000015
 61,0.00000866,0.00000502,0.00000588,0.00000968,-0.00003392,-0.00004971
 ,-0.00005123,-0.00002942,0.00014444,0.00000666,0.00000304,0.00000897,0
 .00001046,0.00002619,-0.00002590,0.00001587,-0.00043791,-0.00007341,-0
 .00007832,0.00045502,0.00032480,0.00036329,0.00128154,-0.00013657,-0.0
 0023434,-0.00000948,-0.00008412,0.00008595,-0.00046893,-0.00002711,0.0
 0021375,-0.00583686,-0.00466476,-0.00483022,0.00056499,-0.00003494,0.0
 0034975,-0.00075308,0.00053686,0.00075259,-0.00097015,0.00148364,0.000
 08555,0.03342083,-0.00732702,0.01341039,0.01879990,-0.08619757,0.00879
 753,0.00031390,0.00049064,0.00035950,-0.02031272,0.00436347,-0.0089697
 4,-0.00097407,0.00056278,-0.00035250,-0.00097248,0.01084474,0.01541527
 ,-0.00834592,0.62089084,0.00033634,-0.00023967,0.00082425,-0.00003505,
 -0.00018333,-0.00008406,0.00002227,0.00011014,0.00002756,0.00000542,-0
 .00001470,-0.00000651,-0.00004289,0.00002573,-0.00001276,-0.00000537,-
 0.00001067,-0.00001345,0.00001707,0.00006969,0.00007519,0.00003476,-0.
 00016250,-0.00001616,0.00000035,-0.00001448,-0.00001149,-0.00003344,0.
 00004318,-0.00001825,0.00088306,0.00012981,0.00018617,-0.00055996,-0.0
 0031308,-0.00048676,-0.00255051,0.00027952,0.00026367,0.00013410,0.000
 12468,-0.00019063,0.00028020,-0.00005210,-0.00032545,0.00251919,0.0008
 6375,0.00933548,-0.03748845,0.00832102,-0.01535813,-0.00032772,0.00097
 021,0.00029960,0.00119360,-0.00017829,0.00045960,0.00726664,-0.0002252
 8,0.00207654,-0.01080280,0.00679165,-0.09305927,0.00062245,-0.00022663
 ,0.00016601,0.00950666,-0.00375873,0.00324059,-0.00048575,-0.00037358,
 0.00031708,0.00345641,-0.00085424,-0.02341412,-0.00749130,0.00717251,0
 .51967338,0.00001789,-0.00000762,0.00003209,-0.00000002,-0.00001097,-0
 .00000297,0.00000136,0.00000542,0.00000153,-0.00000011,-0.00000104,-0.
 00000056,-0.00000235,0.00000153,-0.00000056,-0.00000022,-0.00000103,-0
 .00000052,0.00000276,0.00000322,0.00000404,0.00000053,-0.00000834,-0.0
 0000095,0.00000057,-0.00000178,-0.00000013,-0.00000241,0.00000241,-0.0
 0000109,0.00009468,0.00000271,-0.00000485,-0.00010212,-0.00000996,-0.0
 0001404,-0.00008690,0.00000380,0.00002952,0.00000421,0.00000606,-0.000
 01067,0.00001577,0.00000058,-0.00001326,0.00044787,0.00017039,0.000119
 15,0.00021503,-0.00027500,0.00032671,-0.01872935,0.00435528,-0.0090894
 6,0.00539165,-0.00150678,0.00191334,-0.26710557,0.04978614,-0.10700615
 ,-0.00926795,0.00130943,-0.00382534,0.00000865,0.00004531,0.00000812,0
 .00041823,-0.00095931,-0.00001461,0.00020869,0.00007354,0.00023443,0.0
 0016804,-0.00002607,-0.00039215,0.00077188,0.00187526,0.00086105,0.287
 27720,-0.00000828,0.00000667,-0.00001780,-0.00000027,0.00000548,0.0000
 0140,-0.00000064,-0.00000234,-0.00000094,0.00000013,0.00000057,0.00000
 025,0.00000113,-0.00000077,0.00000029,0.00000009,0.00000038,0.00000025
 ,-0.00000149,-0.00000166,-0.00000195,-0.00000005,0.00000456,0.00000096
 ,-0.00000049,0.00000097,-0.00000005,0.00000128,-0.00000128,0.00000028,
 -0.00004611,-0.00000395,0.00000456,0.00005385,0.00001478,0.00000515,0.
 00004755,0.00000695,-0.00001037,0.00000493,-0.00000644,-0.00000117,-0.
 00001187,0.00000105,0.00000780,-0.00020095,-0.00021959,-0.00002548,-0.
 00040465,0.00158809,-0.00001798,-0.02121103,0.00554570,-0.01152772,-0.
 00190210,-0.00046629,-0.00043158,0.04686260,-0.06003997,0.02342088,0.0
 2900296,-0.00681319,0.01464222,-0.00006096,-0.00008911,0.00003004,0.00
 067795,0.00157045,0.00060340,-0.00010388,0.00038377,-0.00028387,-0.000
 09362,0.00002739,0.00035474,0.00092170,-0.00666887,-0.00108940,-0.0547
 7451,0.06602700,-0.00000248,0.00000284,-0.00000587,-0.00000041,0.00000
 076,0.00000074,-0.00000032,-0.00000044,-0.00000010,0.,0.,0.00000008,0.
 00000032,0.,0.00000002,-0.00000005,-0.00000010,0.,-0.00000062,0.,0.000
 00042,0.00000019,0.00000115,-0.00000048,-0.00000027,-0.00000053,0.0000
 0006,0.00000039,-0.00000010,0.00000034,0.00000328,-0.00000250,-0.00000
 365,-0.00000969,0.00000103,0.00000291,0.00001648,-0.00000914,-0.000003
 37,-0.00000205,0.00000014,0.00000316,-0.00000300,-0.00000090,0.0000026
 4,-0.00003355,0.00000545,-0.00012020,0.00027713,0.00075751,0.00073899,
 0.00994851,-0.00302313,0.00438922,-0.03045245,0.00659591,-0.01345531,-
 0.10830625,0.02493467,-0.10294990,0.01005586,-0.00260409,0.00363794,-0
 .00009970,-0.00004006,-0.00000772,-0.00003764,0.00036905,0.00004682,0.
 00016075,0.00008990,-0.00006362,-0.00053451,0.00031008,0.00015432,0.00
 122032,-0.00228032,0.00023658,0.11676132,-0.02438161,0.10686552,0.0005
 2407,-0.00071467,0.00210898,-0.00008450,-0.00039276,-0.00018953,0.0000
 3257,0.00024391,0.00005788,0.00002183,-0.00003041,-0.00001413,-0.00008
 645,0.00005776,-0.00002958,-0.00001196,-0.00002766,-0.00002696,0.00003
 213,0.00010249,0.00014512,-0.00231771,0.00080752,-0.00058668,0.0000078
 5,-0.00005131,-0.00001726,-0.00003703,0.00007822,-0.00003798,0.0018620
 8,0.00008609,0.00044356,-0.00105211,-0.00242494,-0.00127666,-0.0078178
 8,-0.00008782,0.00033015,0.00002689,0.00026417,-0.00024733,0.00067082,
 -0.00048485,-0.00060877,-0.03447840,-0.00614791,-0.01143773,0.00242883
 ,-0.00073553,0.00269019,-0.00037478,0.00004112,0.00016069,-0.00032986,
 -0.00002239,0.00018613,0.00102537,-0.00071946,0.00017937,-0.03070983,-
 0.02597065,0.02309835,-0.00035075,-0.00028168,0.00044204,-0.00649098,0
 .00594272,-0.00271929,0.00055109,-0.00005811,-0.00023961,0.00243178,0.
 00035168,0.00155658,-0.13622786,-0.02406595,0.02610589,-0.00018762,0.0
 0008697,-0.00015853,0.40451742,0.00072784,-0.00035531,0.00136406,-0.00
 015316,-0.00015930,-0.00014883,0.00004093,0.00014436,0.00001733,0.0000
 1526,-0.00001377,-0.00000111,-0.00005126,0.00002931,-0.00002224,-0.000
 02197,-0.00000372,-0.00002423,-0.00005039,0.00004030,0.00003127,0.0007
 2439,-0.00120270,0.00006021,0.00000070,0.00000809,-0.00001960,0.000002
 82,0.00004442,-0.00001502,-0.00094105,0.00020953,0.00098048,0.00353052
 ,0.00058539,0.00203425,-0.00426331,0.00288071,0.00212991,0.00056832,0.
 00012396,-0.00047855,-0.00025984,-0.00005464,-0.00011680,-0.00708791,-
 0.01863224,-0.00805905,0.00065799,0.00016615,0.00040199,0.00054318,0.0
 0074239,-0.00035746,0.00010636,0.00000473,0.00006929,0.00013932,-0.000
 69543,-0.00007199,-0.00348575,0.00035239,-0.00099682,-0.00014762,-0.00
 015178,0.00014466,-0.00065562,0.00129080,-0.00005349,0.00033799,0.0003
 9590,0.00003149,0.00044467,0.00146105,-0.00121299,-0.03248305,-0.12828
 872,0.01727061,0.00019227,0.00043560,-0.00024340,-0.14696703,0.6591486
 9,0.00062986,0.00016653,-0.00003390,0.00000320,-0.00007044,-0.00003677
 ,0.00001220,0.00002916,0.00000159,-0.00000474,-0.00000684,-0.00000366,
 -0.00001414,0.00000924,-0.00000042,-0.00000142,-0.00000772,-0.00000301
 ,0.00004209,0.00004464,0.00003298,-0.00040304,-0.00017772,-0.00009603,
 0.00000508,-0.00001379,0.00000102,-0.00002946,0.00001652,-0.00000605,0
 .00049017,-0.00021177,-0.00034550,-0.00120024,-0.00176663,0.00198339,-
 0.00013496,0.00163649,0.00365839,-0.00008915,0.00014408,-0.00010289,-0
 .00113524,-0.00012394,0.00040406,-0.01417084,-0.00691520,-0.03294899,-
 0.00057093,-0.00059013,0.00217571,0.00025120,0.00022037,-0.00005857,0.
 00007233,0.00037453,0.00004411,-0.00018849,-0.00040999,-0.00022304,-0.
 00201161,-0.00328361,0.00220856,-0.00037446,-0.00028633,0.00014442,-0.
 00162155,0.00032839,0.00078348,0.00009188,0.00016202,-0.00009130,0.000
 44517,-0.00004598,-0.01127877,0.05992088,0.03971166,-0.12014310,-0.000
 12902,0.00001518,0.00019934,-0.09293584,0.00372068,0.60751169,-0.00024
 282,0.00004694,-0.00042887,-0.00012168,0.00042716,-0.00003303,-0.00003
 236,-0.00015830,-0.00004812,0.00000141,0.00003326,0.00001947,0.0000657
 1,-0.00004625,0.00000327,-0.00000937,0.00004524,0.00000179,-0.00002110
 ,-0.00010565,-0.00009845,-0.00003578,0.00018294,0.00009382,-0.00005933
 ,0.00009775,-0.00003039,0.00007615,-0.00008040,0.00000216,-0.00556620,
 -0.00012584,0.00111690,0.00681945,-0.00002203,0.00051852,0.00057070,0.
 00158269,-0.00056756,0.00041659,-0.00025479,-0.00009669,0.00002253,0.0
 0011378,0.00020855,-0.02742317,-0.01773047,0.02270715,-0.00605042,0.00
 139012,-0.00053979,-0.00015031,-0.00004104,0.00058300,-0.00176258,0.00
 227087,0.00120990,0.00295094,-0.00023556,-0.00140093,-0.00410914,-0.00
 793957,-0.03659741,-0.00245301,-0.00124795,0.00069585,0.00087541,-0.00
 048300,-0.00043582,-0.00007314,0.00021752,0.00028457,-0.20535023,-0.08
 007805,0.11394229,-0.09070109,0.00810934,-0.03115582,0.00034956,-0.000
 56686,0.00116471,-0.00745486,0.00064034,0.02438029,0.77589954,-0.00018
 468,0.00004100,-0.00031117,-0.00009213,0.00031644,-0.00002237,-0.00002
 396,-0.00012232,-0.00002459,-0.00000661,0.00002169,0.00001134,0.000046
 95,-0.00003171,0.00000088,-0.00000809,0.00003205,0.00000100,0.00000388
 ,-0.00008390,-0.00005645,-0.00003508,0.00016679,0.00005198,-0.00001894
 ,0.00006135,-0.00002026,0.00004169,-0.00005380,-0.00000358,-0.00370655
 ,0.00000491,0.00076257,0.00484517,0.00031869,0.00005369,0.00061259,0.0
 0110890,-0.00072154,0.00031663,-0.00017943,-0.00008429,0.00002883,0.00
 009995,0.00013455,-0.01699992,-0.01012027,0.01487431,0.00358297,-0.000
 42867,0.00190815,-0.00008459,-0.00076504,0.00058514,0.00073461,0.00025
 349,-0.00045574,0.00060843,0.00070471,0.00242374,-0.00614636,0.0030007
 4,0.01002676,-0.00114316,-0.00009265,0.00007413,0.00065423,-0.00056867
 ,-0.00052343,-0.00016215,0.00015170,0.00004389,-0.08117979,-0.12149267
 ,0.06651743,0.01418065,-0.09935805,-0.01991015,-0.00003434,-0.00088763
 ,-0.00053626,-0.00287486,-0.00001022,0.01816304,0.32151285,0.46050870,
 0.00008372,-0.00011332,0.00034062,-0.00005605,0.00001844,-0.00005889,0
 .00000285,0.00001109,0.00000665,-0.00000086,-0.00000070,0.00000076,-0.
 00000539,0.00000332,-0.00000523,-0.00000744,0.00000445,-0.00000809,0.0
 0003982,0.00001399,0.00003400,0.00000581,-0.00003450,0.00000550,-0.000
 01190,0.00000873,-0.00001487,-0.00001013,0.00000270,-0.00001233,-0.000
 76542,0.00008748,0.00053617,0.00187902,-0.00018709,-0.00000439,-0.0011
 2733,0.00066026,-0.00017990,0.00020731,-0.00000741,-0.00016087,0.00025
 372,0.00005158,-0.00010951,0.00802086,0.00397999,0.00663586,0.00378161
 ,-0.00081720,0.00277510,-0.00035971,0.00035900,-0.00040075,0.00011025,
 -0.00039778,-0.00043736,0.00199138,0.00182256,0.00273709,-0.02310464,-
 0.00126009,-0.00709667,0.00132232,0.00058152,-0.00053345,-0.00057421,-
 0.00189023,0.00193293,-0.00010873,0.00019566,-0.00027886,0.09783740,0.
 05681882,-0.27732701,-0.00758385,-0.00960728,-0.19016335,0.00128077,-0
 .00165293,-0.00059118,0.00674708,-0.00283694,-0.02866262,0.03176712,0.
 03471137,0.73715240,0.00035791,-0.00005996,0.00023918,0.00021488,-0.00
 061556,0.00008797,0.00003898,0.00021577,0.00005767,0.00000483,-0.00004
 420,-0.00002572,-0.00008693,0.00005992,0.00000120,0.00001834,-0.000065
 54,0.00000283,0.00000448,0.00013864,0.00009821,0.00006188,-0.00026974,
 -0.00008709,0.00004289,-0.00011896,0.00003584,-0.00008225,0.00010433,-
 0.00000035,0.00739899,-0.00025665,-0.00213006,-0.01439866,-0.00106186,
 0.00076921,-0.00001214,-0.00384999,0.00236954,-0.00108197,0.00048772,0
 .00050072,0.00005155,-0.00022339,-0.00022548,-0.01367552,0.00485100,0.
 00770520,-0.00139665,0.00042745,-0.00088601,0.00007438,0.00024646,-0.0
 0009035,0.00047176,-0.00036741,0.00006943,-0.00069299,-0.00059747,0.00
 004614,0.00463297,-0.00003036,-0.00003347,0.00098975,0.00023196,-0.000
 14435,-0.00053206,0.00055514,-0.00008034,0.00008210,-0.00007833,-0.000
 07954,-0.08686154,-0.07176331,0.03432792,-0.01222127,-0.02930636,-0.00
 680786,-0.00024361,0.00040483,-0.00018920,0.00608827,0.00369352,0.0078
 5914,-0.44939127,-0.23222063,-0.15884235,0.56521073,-0.00019061,0.0001
 4051,-0.00021806,0.00012561,-0.00023038,0.00010819,0.00001126,0.000069
 71,0.00001377,0.00000417,-0.00001466,-0.00000947,-0.00002549,0.0000180
 2,0.00000535,0.00001273,-0.00003020,0.00000723,-0.00003857,0.00002794,
 0.00000321,0.00004447,-0.00009788,-0.00002894,0.00002614,-0.00005996,0
 .00002419,-0.00001153,0.00003607,0.00001375,0.00393481,0.00007485,-0.0
 0128298,-0.00706699,0.00090804,-0.00079055,0.00229696,-0.00079582,-0.0
 0137655,-0.00006299,-0.00000378,-0.00001815,0.00010623,-0.00000328,-0.
 00007119,-0.00218598,-0.00538156,0.00427358,-0.00284297,0.00054659,-0.
 00097114,0.00007657,0.00024450,-0.00017566,0.00021909,-0.00024628,0.00
 019814,-0.00011162,-0.00062578,-0.00018284,0.00654077,-0.00200776,-0.0
 0537078,0.00060401,0.00004008,-0.00010761,-0.00055354,0.00042774,0.000
 08635,0.00003822,-0.00016431,-0.00007204,-0.06977757,-0.01515003,0.020
 98119,-0.03068676,0.00989962,-0.00878020,-0.00016328,0.00048198,0.0000
 0418,0.00248341,0.00511385,0.00357189,-0.23422775,-0.23057630,-0.10044
 245,0.32964158,0.24717493,-0.00013361,0.00023175,-0.00039058,-0.000032
 46,0.00012104,0.00002838,-0.00000788,-0.00006087,-0.00003072,-0.000004
 78,0.00000970,0.00000587,0.00002483,-0.00001582,0.00000658,0.00000127,
 0.00000905,0.00000696,-0.00003071,-0.00004428,-0.00004605,-0.00002689,
 0.00011176,0.00000634,-0.00000412,0.00002626,0.00000441,0.00002865,-0.
 00002529,0.00000925,-0.00162311,-0.00020694,0.00039146,0.00195672,-0.0
 0083520,0.00301090,0.00017539,0.00306247,0.00145077,0.00054595,-0.0001
 8016,-0.00027591,-0.00064876,-0.00011277,0.00035791,0.01443983,0.00216
 232,-0.03865860,-0.00278492,0.00063793,-0.00063628,0.00014986,0.000054
 29,0.00003037,-0.00009439,0.00026132,0.00032347,-0.00016814,-0.0007289
 1,-0.00028172,0.00481238,-0.00235116,-0.00557485,-0.00024173,-0.000220
 83,0.00029689,-0.00000160,0.00080886,-0.00051765,0.00006320,-0.0000480
 6,0.00004728,0.04064219,0.02593322,0.02941410,-0.03291422,-0.02237200,
 -0.00865776,-0.00032515,0.00039651,0.00013768,-0.00533679,-0.00460532,
 -0.01181957,-0.14253478,-0.09262909,-0.19479596,0.13159301,0.09126212,
 0.22410443,0.00000612,-0.00000141,-0.00000150,-0.00000461,0.00000897,-
 0.00000530,-0.00000036,-0.00000299,-0.00000041,0.00000077,0.00000115,0
 .00000027,0.00000167,-0.00000130,-0.00000025,-0.00000125,0.00000150,-0
 .00000020,0.00000047,-0.00000021,-0.00000194,0.00000866,-0.00000028,-0
 .00000333,-0.00000201,0.00000282,-0.00000347,0.00000270,-0.00000244,-0
 .00000096,-0.00016936,-0.00001433,0.00004583,0.00022268,-0.00001081,0.
 00000864,-0.00001421,0.00005424,0.00001900,0.00001389,-0.00000461,-0.0
 0000130,-0.00000204,0.00000213,0.00000703,-0.00052479,-0.00020520,0.00
 056296,0.00010141,0.00003860,-0.00001059,-0.00000951,0.00003624,-0.000
 01712,-0.00004148,0.00000031,-0.00007254,0.00005590,-0.00000698,0.0000
 2767,-0.00011918,-0.00004430,0.00061695,0.00030769,0.00006516,-0.00043
 631,-0.00048151,0.00003596,0.00014931,0.00003517,-0.00004495,-0.000041
 94,-0.08556167,-0.04684046,-0.15858121,-0.00125177,-0.00432430,0.00137
 841,-0.00000264,-0.00000218,0.00000015,-0.00012806,-0.00032519,0.00104
 033,0.01304980,0.00710531,0.04096130,-0.00081591,0.00293983,-0.0047841
 6,0.07565544,-0.00000433,0.00000228,-0.00000840,-0.00000355,0.00001119
 ,-0.00000224,0.,-0.00000493,-0.00000109,-0.00000085,0.00000023,0.00000
 049,0.00000180,-0.00000086,-0.00000057,0.00000034,0.00000079,-0.000000
 01,0.00000319,-0.00000644,-0.00000183,-0.00000521,0.00000554,0.0000001
 3,-0.00000106,0.00000348,-0.00000007,0.00000022,-0.00000176,-0.0000000
 6,-0.00009603,0.00000463,0.00001869,0.00013411,0.00001266,-0.00001631,
 0.00003820,0.00004558,-0.00003501,0.00001194,-0.00000542,-0.00000675,0
 .00000331,0.00000401,0.00000366,-0.00022744,-0.00030909,0.00037071,-0.
 00008406,-0.00000306,-0.00004972,0.00000075,0.00001213,0.00001829,0.00
 012787,-0.00009633,0.00005315,0.00003126,0.00000526,0.00004668,-0.0002
 4734,-0.00037353,-0.00052520,0.00010226,0.00000217,-0.00020099,-0.0003
 9289,0.00001037,0.00017085,0.00001915,0.00000622,0.00001529,-0.0459629
 2,-0.04869626,-0.11016190,-0.00383818,0.00309833,0.00062166,0.00001172
 ,-0.00002564,-0.00004444,-0.00061498,0.00056343,0.00052734,0.00623346,
 0.00761799,0.02418154,0.00281961,-0.00380387,-0.00224719,0.04172199,0.
 04178857,0.00003759,-0.00001112,0.00006240,0.00001125,-0.00004832,0.00
 000147,0.00000382,0.00001939,0.00000618,-0.00000006,-0.00000379,-0.000
 00230,-0.00000794,0.00000536,-0.00000063,0.00000080,-0.00000486,-0.000
 00091,0.00000494,0.00001292,0.00001318,0.00000161,-0.00002447,-0.00000
 967,0.00000657,-0.00001165,0.00000309,-0.00000900,0.00000929,-0.000000
 24,0.00058018,0.00000642,-0.00011257,-0.00077689,-0.00002576,-0.000014
 68,-0.00011425,-0.00015199,0.00009430,-0.00004113,0.00003046,0.0000055
 3,0.00001779,-0.00001156,-0.00002810,0.00185434,0.00118419,-0.00182729
 ,0.00012963,-0.00006756,0.00016191,-0.00003554,-0.00003089,0.00003265,
 -0.00024029,0.00024381,0.00006487,0.00018170,0.00000856,-0.00010229,-0
 .00059826,0.00008316,0.00000210,-0.00044443,-0.00015343,-0.00010426,0.
 00008478,-0.00016132,0.00005102,-0.00003716,0.00003872,0.00002936,-0.1
 1552229,-0.08289280,-0.45218668,0.00329702,0.00249463,0.00164278,0.000
 04005,-0.00003607,0.00012661,-0.00004063,-0.00027457,0.00025521,0.0028
 3208,0.00010910,-0.04529660,-0.01077328,-0.00585010,0.00693379,0.11970
 616,0.08635282,0.48980546,0.00002501,-0.00001595,0.00005239,-0.0000007
 2,-0.00001567,-0.00000488,0.00000172,0.00000805,0.00000233,-0.00000004
 ,-0.00000143,-0.00000065,-0.00000338,0.00000218,-0.00000086,-0.0000002
 9,-0.00000126,-0.00000076,0.00000255,0.00000531,0.00000645,0.00000205,
 -0.00001366,-0.00000224,0.00000087,-0.00000232,-0.00000024,-0.00000313
 ,0.00000364,-0.00000142,0.00011934,0.00000779,-0.00000241,-0.00012811,
 -0.00002760,-0.00002535,-0.00014459,-0.00000074,0.00002954,0.00000134,
 0.00001092,-0.00001031,0.00002966,-0.00000092,-0.00002213,0.00048275,0
 .00030239,0.00026913,0.00080015,0.00073729,0.00024971,0.00028832,-0.00
 004312,0.00032446,-0.00000507,-0.00006330,0.00000054,0.00066324,0.0011
 9978,-0.00024015,-0.02116761,0.00474118,-0.00999180,0.00570551,-0.0013
 5209,0.00169659,-0.26365332,0.04408973,-0.10771340,-0.00817922,0.00168
 846,-0.00376744,0.00020923,0.00011353,-0.00047837,-0.00064575,-0.00348
 002,0.00175525,0.00058024,-0.00054520,-0.00000406,-0.00216257,-0.00047
 970,-0.00034559,0.00017828,0.00032145,0.00128221,-0.00035597,-0.000303
 13,-0.00052888,-0.00000476,0.00000324,0.00009554,0.28694324,0.00001403
 ,-0.00000999,0.00003194,-0.00000044,-0.00000988,-0.00000274,0.00000113
 ,0.00000521,0.00000143,0.00000018,-0.00000070,-0.00000053,-0.00000198,
 0.00000127,-0.00000046,-0.00000028,-0.00000075,-0.00000055,0.00000170,
 0.00000389,0.00000405,0.00000264,-0.00000965,-0.00000160,0.00000004,-0
 .00000131,-0.00000027,-0.00000205,0.00000200,-0.00000063,0.00007115,0.
 00000493,-0.00000108,-0.00007670,-0.00001513,-0.00001940,-0.00008725,0
 .00000072,0.00001265,0.00000035,0.00000625,-0.00000627,0.00001962,-0.0
 0000086,-0.00001460,0.00026072,0.00016652,0.00018213,0.00080261,0.0010
 4042,-0.00027607,0.00019142,0.00032372,0.00016038,0.00002494,-0.000064
 64,-0.00001270,-0.00036662,0.00121819,-0.00053615,-0.02273669,0.003319
 30,-0.01193437,-0.00108191,-0.00072199,-0.00047221,0.04669280,-0.06010
 073,0.02304638,0.02674338,-0.00442443,0.01492236,0.00003571,0.00013384
 ,-0.00037351,-0.00196892,-0.00330455,0.00112855,0.00012629,-0.00046147
 ,0.00011664,-0.00184444,0.00005581,-0.00003622,0.00013325,0.00029661,0
 .00093361,-0.00015077,-0.00026176,-0.00026813,-0.00000841,-0.00001074,
 0.00001954,-0.04661674,0.06266969,-0.00000224,0.00000298,-0.00000794,0
 .00000139,0.00000128,0.00000037,-0.00000020,-0.00000099,-0.00000026,-0
 .00000006,0.00000004,0.00000016,0.00000051,-0.00000017,0.00000017,0.00
 000004,0.,0.00000014,-0.00000012,-0.00000034,-0.00000044,-0.00000046,0
 .00000236,-0.00000068,0.00000006,-0.00000019,0.00000003,0.00000033,-0.
 00000049,0.00000050,0.00000340,-0.00000072,-0.00000497,-0.00000880,0.0
 0000463,0.00000625,0.00002525,-0.00000671,-0.00000085,-0.00000229,-0.0
 0000053,0.00000262,-0.00000550,-0.00000024,0.00000356,0.00002429,0.000
 00821,-0.00013926,-0.00002142,-0.00082671,0.00086562,0.00012267,-0.000
 16022,-0.00005017,-0.00006685,0.00006928,-0.00001347,-0.00016931,-0.00
 030608,0.00005918,0.01076536,-0.00172592,0.00383945,-0.03020098,0.0067
 3108,-0.01263961,-0.10962228,0.02220644,-0.10533724,0.00981360,-0.0009
 7978,0.00447687,-0.00110129,-0.00034146,-0.00045412,0.00190049,0.00169
 013,0.00027143,-0.00004940,-0.00014626,0.00011004,0.00075893,0.0002417
 2,0.00010237,0.00130238,0.00052477,-0.00088529,-0.00042842,-0.00025170
 ,0.00026995,-0.00028902,-0.00014057,0.00016367,0.11733560,-0.02677073,
 0.10947610,0.00057412,0.00031230,0.00065349,-0.00016360,-0.00035013,-0
 .00012007,0.00004600,0.00020817,0.00002042,0.00000959,-0.00002943,-0.0
 0000917,-0.00007559,0.00004277,-0.00001530,-0.00000701,-0.00003015,-0.
 00001434,-0.00004154,0.00006593,0.00006837,-0.00000594,-0.00009460,0.0
 0000464,0.00000456,-0.00004186,-0.00000077,-0.00001642,0.00006666,-0.0
 0001267,0.00317660,0.00038784,-0.00019905,-0.00410412,0.00291488,-0.00
 135700,-0.00317711,0.00383788,0.00227941,0.00122035,-0.00013266,-0.001
 60157,-0.00092488,0.00030613,0.00000439,-0.00326377,0.00497778,-0.0003
 7405,0.00000747,-0.00000378,-0.00002361,0.00010451,-0.00025858,0.00016
 984,-0.00000323,-0.00002272,0.00003891,0.00001129,0.00033238,-0.000349
 51,-0.00005879,0.00007511,0.00009107,0.00000126,0.00000393,0.00000367,
 0.00005005,-0.00005797,-0.00004342,-0.00001663,-0.00004000,0.00000823,
 -0.00020039,-0.00001514,0.00022143,0.00020066,-0.00009523,0.00001272,-
 0.00016712,-0.00016182,0.00003709,0.00049425,-0.00130947,-0.00113455,0
 .00034184,0.00011054,-0.00014968,0.00003520,-0.00095682,0.00043096,0.0
 0001098,0.00000570,-0.00004577,-0.00000980,0.00000359,0.00000006,0.007
 38894,-0.00083385,-0.00034166,-0.00162705,0.00019365,0.00058741,0.0002
 0852,-0.00007184,-0.00032295,-0.00004934,-0.00001082,0.00004783,0.0000
 1534,0.00011880,-0.00007194,0.00002648,0.00000924,0.00004588,0.0000272
 5,-0.00002005,-0.00015834,-0.00015244,0.00002027,0.00023194,0.00003103
 ,-0.00001364,0.00007678,0.00000828,0.00006917,-0.00011284,0.00003311,-
 0.00469299,-0.00064199,0.00042690,0.00642792,-0.00275305,0.00141866,0.
 00590835,-0.00532829,-0.00282080,-0.00096028,-0.00077616,0.00124122,0.
 00112277,0.00003254,-0.00003641,0.00472340,-0.02462928,0.00124369,-0.0
 0002619,0.00004881,-0.00002402,0.00004602,-0.00019373,0.00005219,0.000
 02987,-0.00002011,0.00003941,-0.00019138,0.00003266,-0.00018050,0.0002
 6760,-0.00040343,0.00037687,0.00002717,-0.00001552,0.00002690,-0.00022
 647,0.00024471,-0.00011578,0.00002526,-0.00001903,-0.00000372,-0.00255
 810,-0.00102069,0.00190286,0.00066429,0.00014873,-0.00165071,-0.000145
 54,0.00001365,0.00001757,-0.00270789,-0.00834334,-0.00292074,0.0044205
 1,0.00243347,0.00029533,-0.00488435,-0.00677712,0.00268409,0.00012966,
 0.00003283,-0.00048949,-0.00014696,-0.00008200,0.00001050,-0.00965864,
 0.04825460,-0.00035306,-0.00020028,-0.00058370,0.00024529,-0.00006413,
 0.00018204,-0.00001098,-0.00005595,-0.00001451,-0.00000478,0.00000053,
 -0.00000372,0.00002028,-0.00000418,0.00001857,0.00002075,-0.00001636,0
 .00001671,-0.00001317,0.00002003,-0.00003265,0.00000779,0.00000578,-0.
 00000979,0.00000386,-0.00002405,0.00002447,-0.00000003,0.00000097,0.00
 001581,0.00254775,0.00024040,-0.00095954,-0.00393775,0.00213768,-0.000
 00736,0.00183737,-0.00117195,-0.00022691,-0.00117178,0.00032128,0.0006
 1351,0.00012917,-0.00023199,0.00007443,-0.00043987,0.00123969,-0.00196
 228,0.00004978,-0.00000021,0.00002932,0.00006734,-0.00004028,-0.000131
 66,-0.00004686,-0.00001292,0.00003136,0.00001359,0.00005768,-0.0000256
 0,-0.00011248,-0.00002739,0.00009482,-0.00001850,-0.00000743,0.0000069
 2,-0.00001230,0.00000363,-0.00001914,-0.00000065,-0.00000034,0.0000026
 9,0.00112627,0.00038797,-0.00044994,0.00028912,-0.00014293,-0.00050007
 ,-0.00001877,-0.00000808,0.00002423,-0.00118425,-0.00195916,0.00030616
 ,-0.00232225,-0.00099438,-0.00097569,0.00249523,0.00356777,-0.00038346
 ,-0.00006877,-0.00001144,0.00019116,-0.00000550,-0.00000166,0.00001003
 ,0.00115978,-0.00308888,0.00411306,-0.00224487,0.00641585,0.01143780,-
 0.05005405,-0.00093002,0.00658137,-0.00348390,-0.00350701,-0.03576108,
 0.00102028,-0.00041455,0.00061770,0.00171381,-0.00010301,0.00060796,-0
 .00628079,0.00056541,-0.00229910,-0.00158044,0.00160646,0.02369393,0.0
 0061376,0.00094250,-0.00034017,-0.00217929,-0.00346928,0.00166494,0.00
 078256,0.00044120,-0.00087124,-0.00038392,0.00215795,-0.00201765,-0.00
 059026,-0.00054391,0.00073392,0.00094935,0.00002425,0.00142566,0.00008
 391,-0.00007625,-0.00005251,-0.00118544,0.00097894,0.00018626,0.000115
 39,0.00001555,0.00031666,-0.00000141,0.00000061,-0.00000070,-0.0000004
 8,0.00000017,-0.00000090,0.00000039,-0.00000013,-0.00000034,0.00000070
 ,0.00000035,0.00000033,0.00000249,0.00000227,-0.00000278,0.00000074,0.
 00000012,-0.00000018,0.00000067,-0.00000024,0.00000043,-0.00000030,-0.
 00000028,0.00000015,-0.00001068,-0.00000479,0.00000122,-0.00000410,-0.
 00000736,0.00001373,0.00000011,-0.00000022,0.00000031,0.00003055,0.000
 02638,-0.00000307,0.00002461,0.00001256,0.00001220,-0.00002988,-0.0000
 2781,-0.00000504,0.00000091,0.,-0.00000177,0.00000059,0.00000046,-0.00
 000023,0.00001267,-0.00002110,-0.00002887,0.06219494,0.00440536,-0.015
 94680,-0.03653700,0.00021943,-0.05550541,-0.03626591,0.00031360,0.0007
 4126,0.00516624,0.00004938,0.00001382,-0.00043525,-0.00014456,0.000387
 36,0.00059888,0.00115670,0.00068472,0.00074463,-0.00125849,0.00246997,
 0.02588117,0.00031493,0.00085553,-0.00091435,-0.00339012,-0.00301975,0
 .00230811,0.00074789,0.00080865,-0.00023711,0.00128721,-0.00654340,0.0
 0651434,0.00269736,0.00134810,-0.00299664,-0.00194540,0.00171168,-0.00
 076131,-0.00028040,0.00009793,0.00006560,0.00133646,-0.00016249,0.0003
 8647,-0.00077099,-0.00010359,-0.00051240,0.00000162,-0.00000062,0.0000
 0096,-0.00000136,0.00000112,-0.00000028,-0.00000103,0.00000051,-0.0000
 0026,0.00000161,0.00000055,0.00000169,-0.00000789,0.00000655,-0.000004
 37,-0.00000082,0.00000010,-0.00000046,0.00000349,-0.00000447,0.0000022
 0,-0.00000057,0.00000040,-0.00000004,0.00006255,0.00004070,-0.00004231
 ,-0.00000002,-0.00000710,0.00001311,0.00000200,-0.00000106,0.00000002,
 0.00002730,-0.00002318,0.00000282,-0.00012354,-0.00008596,-0.00002042,
 0.00017887,0.00010074,-0.00002939,-0.00000282,-0.00000256,0.00001308,0
 .00000229,0.00000159,0.00000025,0.00004916,-0.00006630,0.00006030,-0.0
 0361794,0.06971866,0.00021711,-0.00269430,-0.00766654,0.00644687,-0.03
 728958,-0.31621905,-0.00184630,-0.00113977,-0.01162074,-0.00024717,-0.
 00025123,0.00042071,0.00023625,0.00040103,0.00080799,-0.00224194,0.000
 12330,0.00072960,0.00120063,-0.00045864,-0.01366235,0.00036882,-0.0001
 0007,0.00067839,0.00170901,0.00200402,0.00045559,-0.00028761,0.0002398
 1,0.00057564,-0.00103333,0.00011962,0.00214411,0.00045126,-0.00014158,
 0.00000538,-0.00077934,0.00151018,0.00177123,0.00003091,0.00013408,0.0
 0025899,0.00190186,-0.00083911,0.00047259,-0.00010758,0.00015627,-0.00
 020206,0.00000106,-0.00000029,0.00000071,-0.00000026,0.00000016,0.,-0.
 00000034,0.00000008,0.00000010,0.00000059,0.00000038,0.,-0.00000309,-0
 .00000008,0.00000044,-0.00000047,0.00000002,0.00000003,-0.00000006,-0.
 00000046,0.00000017,-0.00000007,0.00000014,-0.00000007,0.00001776,0.00
 001055,-0.00000891,0.00000307,0.00000417,-0.00000355,0.00000040,-0.000
 00025,0.00000002,-0.00000792,-0.00003582,-0.00001220,-0.00003877,-0.00
 002111,-0.00000985,0.00005426,0.00002755,-0.00001172,-0.00000234,-0.00
 000033,0.00000350,0.00000043,0.00000003,0.00000010,-0.00000499,0.00000
 059,0.00003146,-0.00604528,0.03838993,0.34066741,-0.17987378,-0.116451
 77,0.07229553,0.00760994,0.00728873,-0.00498629,0.00117902,0.00125913,
 -0.00037909,-0.00011135,0.00007164,-0.00033163,0.00013438,-0.00004414,
 -0.00008631,-0.00010682,-0.00008745,0.00000999,-0.00078302,0.00257723,
 0.00044156,-0.00001223,0.00000280,0.00006015,-0.00008233,-0.00011456,0
 .00003930,0.00051429,0.00051814,-0.00020989,-0.00507799,-0.00227875,0.
 00536785,0.00185637,-0.00023490,0.00055009,-0.03140173,-0.01341091,0.0
 0419558,0.00125595,-0.00168824,0.00035233,-0.00181672,0.00012536,0.000
 56237,0.00106904,-0.00048041,-0.00232591,0.00000543,0.00000391,0.00000
 310,0.00000797,-0.00000894,0.00000080,0.00000062,-0.00000101,0.0000048
 7,-0.00001005,-0.00000539,-0.00001184,-0.00000397,-0.00007560,0.000070
 57,0.00000026,-0.00000256,0.00000445,-0.00003243,0.00003390,-0.0000159
 3,0.00000356,-0.00000212,-0.00000015,-0.00010525,-0.00008221,0.0001402
 8,0.00002972,0.00015383,-0.00026157,-0.00001161,0.00000645,0.00000132,
 -0.00063726,-0.00035904,0.00003789,0.00020893,0.00014799,-0.00008554,-
 0.00023659,0.00000955,0.00014794,0.00000362,0.00000448,-0.00002755,-0.
 00001844,-0.00001104,0.00000270,-0.00016111,0.00044278,0.00007802,0.00
 022587,-0.00060335,-0.00006019,0.20387164,-0.12173719,-0.15219718,0.06
 693219,-0.02041305,-0.02369868,0.01461513,-0.00174034,0.00145272,0.000
 53762,0.00118641,-0.00045701,-0.00016521,-0.00009177,0.00042851,-0.000
 40247,0.00010607,-0.00000511,-0.00003516,0.00408063,-0.00469526,-0.002
 50377,-0.00006049,0.00034164,-0.00018602,0.00015961,0.00025191,0.00009
 583,-0.00121568,-0.00137160,0.00075624,0.00748582,0.00843996,-0.005887
 48,0.00142366,-0.00221306,-0.00185484,0.00738450,0.00498133,-0.0016909
 8,0.00073608,0.00201343,-0.00072428,0.00008259,-0.00009638,0.00000794,
 0.00029994,0.00004260,0.00000388,-0.00000029,-0.00000088,-0.00000006,-
 0.00000075,0.00000114,0.00000002,0.00000017,0.00000052,-0.00000063,0.0
 0000171,0.00000112,0.00000116,0.00000006,0.00000953,-0.00000782,-0.000
 00019,0.00000025,-0.00000049,0.00000439,-0.00000440,0.00000148,-0.0000
 0049,0.00000043,-0.00000015,0.00002690,0.00002124,-0.00002615,0.000005
 87,-0.00001290,0.00003151,0.00000124,-0.00000126,-0.00000017,0.0001094
 7,0.00003393,-0.00002937,-0.00005468,-0.00004266,0.00000383,0.00007801
 ,0.00002010,-0.00003956,-0.00000127,-0.00000183,0.00000582,0.00000238,
 0.00000150,-0.00000026,0.00000267,-0.00005529,0.00000583,-0.00047860,0
 .00168299,-0.00032299,0.12198248,0.16585239,0.07648378,0.06866927,-0.1
 0207262,-0.00359578,-0.00364531,0.00269113,0.00005316,0.00057145,0.000
 20210,0.00011131,0.00020983,-0.00019666,-0.00021950,-0.00009015,-0.000
 09592,0.00007664,0.00002027,-0.00002210,0.00047143,-0.00076937,0.00057
 172,0.00002371,0.00019521,-0.00008724,-0.00013616,-0.00028669,0.000185
 79,-0.00004624,-0.00015134,0.00022936,0.02453031,0.02587895,-0.0108753
 7,0.00387674,-0.00572091,-0.00575174,-0.02310483,-0.01056243,0.0061146
 1,0.00057168,-0.00151757,0.00170836,-0.00116254,-0.00023299,0.00023856
 ,-0.00023370,-0.00019580,-0.00242088,0.00000435,0.00000145,0.00000266,
 0.00000399,-0.00000486,-0.00000023,0.00000086,0.00000004,0.00000308,-0
 .00000487,-0.00000254,-0.00000683,-0.00000997,-0.00004312,0.00004237,-
 0.00000043,-0.00000153,0.00000257,-0.00001924,0.00001819,-0.00001004,0
 .00000203,-0.00000084,-0.00000033,-0.00001148,-0.00001540,0.00004968,0
 .00002044,0.00010056,-0.00015566,-0.00000596,0.00000266,0.00000103,-0.
 00038836,-0.00029015,0.00004877,0.00002145,0.00002366,-0.00007251,0.00
 000967,0.00009855,0.00012534,-0.00000083,0.00000057,-0.00000587,-0.000
 00972,-0.00000580,0.00000189,-0.00006042,0.00019347,0.00011997,-0.0005
 7153,0.00001683,0.00064799,-0.07518941,-0.07074696,0.10741634,-0.00131
 398,-0.00447730,-0.00372755,-0.00274055,0.00326012,-0.00202054,-0.0013
 6244,0.00191105,-0.00087264,0.00040952,-0.00003933,-0.00042413,0.00064
 058,0.00009333,0.00113233,0.00031073,-0.00076708,0.00183063,0.00040593
 ,-0.00058700,-0.00004850,0.00014426,0.00037551,0.00009748,-0.00025476,
 0.00026144,-0.00004797,0.00004466,-0.00028386,0.00003023,-0.24474527,-
 0.04844539,-0.16239559,-0.14389596,-0.01304276,-0.02760419,0.00283606,
 -0.00083130,-0.00308372,-0.00016721,-0.00040523,0.00018521,0.00031486,
 0.00045705,-0.00034565,0.01427665,-0.00049104,0.01092235,-0.00003965,0
 .00002488,-0.00001844,0.00003522,-0.00003096,0.00000785,0.00002062,-0.
 00001436,0.00001195,-0.00004912,-0.00002548,-0.00003992,0.00017607,-0.
 00019675,0.00013551,0.00002061,-0.00000539,0.00001244,-0.00009383,0.00
 012320,-0.00004587,0.00001202,-0.00001360,-0.00000223,-0.00146158,-0.0
 0100684,0.00104793,0.00009599,0.00026507,-0.00047936,-0.00005101,0.000
 02588,-0.00000240,-0.00100031,0.00041148,-0.00045139,0.00288708,0.0020
 0336,0.00046935,-0.00432033,-0.00211660,0.00057184,0.00008821,0.000055
 53,-0.00031932,-0.00006621,-0.00003917,-0.00000157,-0.00165383,0.00263
 723,-0.00118942,0.00042429,-0.00111044,-0.00006072,0.00057329,0.000563
 20,-0.00109184,0.79122244,-0.01056556,0.01903001,-0.00602697,0.0003815
 6,0.00058700,0.00496980,0.00125687,-0.00321766,0.00080218,-0.00005938,
 0.00020941,0.00000830,-0.00010681,-0.00013765,-0.00104017,-0.00013134,
 -0.00048679,-0.00250588,0.00006876,-0.00021819,-0.00004894,-0.00003524
 ,0.00007184,-0.00009561,0.00012845,0.00018092,0.00005220,0.00000402,-0
 .00011789,0.00007327,-0.03341310,-0.07381940,-0.05693101,-0.01122306,0
 .01143716,0.00434172,-0.00008953,0.00044363,-0.00365903,-0.00040966,-0
 .00038176,-0.00043037,-0.00035194,0.00067900,-0.00038897,0.00281120,0.
 00124804,0.00049881,-0.00000303,0.00000482,-0.00000194,0.00000782,-0.0
 0000513,0.00000169,0.00000325,-0.00000153,0.00000355,-0.00000630,-0.00
 000417,-0.00000627,0.00001693,-0.00003980,0.00003007,0.00000242,-0.000
 00118,0.00000265,-0.00001723,0.00002170,-0.00000748,0.00000210,-0.0000
 0150,-0.00000066,-0.00020330,-0.00011643,0.00014502,0.00002186,0.00006
 224,-0.00012471,-0.00000939,0.00000462,0.00000092,-0.00013913,-0.00006
 392,0.00005314,0.00040498,0.00024052,0.00002357,-0.00047792,-0.0002971
 3,0.00017188,0.00002001,0.00000554,-0.00004480,-0.00001202,-0.00000727
 ,0.00000051,-0.00057784,0.00079515,-0.00031960,-0.00037744,0.00086696,
 -0.00005583,0.00127845,-0.00061399,-0.00246486,0.04736721,0.05554739,-
 0.03211094,-0.01037126,-0.01144680,-0.00252250,0.00422244,-0.00228064,
 -0.00016219,-0.00115609,-0.00102693,0.00000493,0.00001972,0.00010428,0
 .00028533,-0.00011688,0.00043005,0.00055506,-0.00079915,0.00029486,0.0
 0076050,-0.00059131,-0.00049071,-0.00004031,0.00029655,0.00003986,-0.0
 0015856,0.00006809,0.00017226,-0.00014590,-0.00047524,0.00024509,-0.09
 012713,-0.04895874,-0.26230118,-0.01270008,0.00380323,0.03746985,-0.00
 136008,-0.00448029,-0.00912439,-0.00025399,-0.00069538,-0.00024460,-0.
 00191370,0.00142271,-0.00122423,0.00633857,-0.00068298,0.00081679,-0.0
 0000606,0.00000983,-0.00000206,0.00001571,-0.00001583,0.00000260,0.000
 00211,-0.00000595,0.00000657,-0.00001999,-0.00000818,-0.00002327,0.000
 04471,-0.00010565,0.00008834,0.00000539,-0.00000361,0.00000658,-0.0000
 4905,0.00005746,-0.00002401,0.00000587,-0.00000489,-0.00000090,-0.0004
 5772,-0.00032880,0.00039621,0.00006640,0.00017627,-0.00032621,-0.00002
 252,0.00001155,0.00000066,-0.00066281,-0.00025671,-0.00013647,0.000923
 44,0.00064786,0.00001750,-0.00124040,-0.00044952,0.00019787,0.00002083
 ,0.00002000,-0.00010680,-0.00003158,-0.00001863,0.00000144,-0.00069935
 ,0.00110296,-0.00020021,0.00066349,-0.00154563,-0.00035362,-0.00146785
 ,0.00075132,0.00107073,-0.05693259,0.07634190,0.42378417,0.00189961,0.
 00015661,-0.00117975,0.00063992,-0.00167471,-0.00020010,0.00085356,0.0
 0030648,-0.00063522,-0.00039592,0.00027829,0.00094931,-0.00054841,-0.0
 0012746,0.00003677,0.00042185,0.00091552,0.00012253,-0.00033433,0.0002
 7364,0.00000112,-0.00001497,-0.00007290,0.00005062,-0.00003608,-0.0001
 6004,0.00000718,0.00007394,0.00016492,-0.00001888,-0.04039554,0.001356
 75,0.01766967,0.00286339,-0.00149365,-0.00526636,0.00069780,0.00099172
 ,0.00162574,0.00000521,0.00015133,-0.00002296,0.00041388,-0.00022398,0
 .00024535,-0.00123079,0.00002993,0.00000948,0.00000160,-0.00000213,0.0
 0000083,-0.00000389,0.00000382,-0.00000144,-0.00000120,0.00000103,-0.0
 0000149,0.00000458,0.00000205,0.00000516,-0.00001130,0.00002477,-0.000
 02080,-0.00000129,0.00000085,-0.00000152,0.00001142,-0.00001362,0.0000
 0612,-0.00000152,0.00000115,0.00000029,0.00010613,0.00007272,-0.000090
 44,-0.00001511,-0.00004068,0.00007581,0.00000569,-0.00000266,-0.000000
 21,0.00015322,0.00008526,0.00002905,-0.00021283,-0.00014586,0.00000206
 ,0.00026313,0.00009022,-0.00004198,-0.00000854,-0.00000432,0.00002409,
 0.00000763,0.00000447,-0.00000039,0.00018031,-0.00027127,0.00005600,-0
 .00014155,0.00039298,0.00012456,0.00176759,0.00008667,-0.00053643,-0.4
 1155223,0.00438492,0.19326626,0.44457121,0.00009303,-0.00114819,-0.001
 17556,-0.00133634,-0.00024939,-0.00098411,-0.00104437,0.00134746,-0.00
 171103,0.00068105,-0.00068872,-0.00098910,0.00045803,0.00046852,0.0011
 9195,0.00055785,-0.00245255,0.00128099,0.00013982,-0.00015570,0.000152
 41,0.00015905,0.00007842,-0.00000760,-0.00010451,-0.00007509,-0.000018
 27,-0.00003110,0.00001670,0.00000360,-0.00702771,-0.00695741,0.0073675
 5,-0.00210212,0.00724163,-0.00245518,0.00041618,-0.00042980,0.00042221
 ,0.00009002,0.00003347,0.00009843,0.00001028,-0.00002967,-0.00001027,-
 0.00010632,0.00065428,0.00021676,-0.00000110,-0.00000042,-0.00000072,-
 0.00000133,-0.00000022,-0.00000051,-0.00000019,0.00000035,-0.00000111,
 0.00000307,0.00000139,0.00000002,0.00000168,0.00000595,-0.00000510,0.0
 0000028,0.00000053,-0.00000066,0.00000228,-0.00000318,0.00000024,0.000
 00014,-0.00000016,-0.00000014,-0.00000583,0.00000319,-0.00000941,-0.00
 000885,-0.00001405,0.00002471,0.00000090,-0.00000110,0.00000028,0.0001
 0598,0.00002880,0.00007211,0.00001094,-0.00000353,0.00002037,0.0000072
 5,-0.00007465,0.00004691,-0.00000084,0.00000020,0.00000038,0.00000169,
 0.00000090,-0.00000023,-0.00006300,0.00005874,-0.00007804,0.00039320,-
 0.00007311,0.00022559,-0.00000503,-0.00010112,0.00070089,0.01424940,-0
 .01191602,-0.01788293,-0.00553881,0.01442704,-0.00305879,-0.00110971,-
 0.00101162,-0.00047117,-0.00050375,-0.00052440,-0.00119916,-0.00058292
 ,0.00087617,0.00045626,-0.00043836,-0.00106771,0.00041168,0.00049847,-
 0.00013847,-0.00008838,-0.00024291,0.00013524,-0.00002969,0.00003443,0
 .00024912,0.00011768,0.00003796,-0.00001486,0.00001728,0.00003259,-0.0
 0006407,0.00004004,0.00008568,-0.00004674,-0.02846851,0.00328440,0.017
 26260,-0.00880989,-0.00253438,-0.00197611,0.00180360,0.00020368,0.0000
 2256,-0.00013250,0.00016042,0.00001876,0.00009728,-0.00005298,-0.00004
 528,0.00002475,-0.00001400,0.00108130,-0.00000240,0.00000053,-0.000001
 94,0.00000003,0.00000143,0.00000006,0.00000155,-0.00000069,-0.00000036
 ,-0.00000212,-0.00000118,0.00000099,0.00000948,0.00000331,-0.00000742,
 0.00000108,0.00000031,-0.00000028,0.00000186,-0.00000044,0.00000098,0.
 ,-0.00000040,0.00000001,-0.00004410,-0.00003034,0.00001946,-0.00000785
 ,-0.00001722,0.00002943,-0.00000005,0.00000002,-0.00000066,0.00005791,
 0.00010210,-0.00002873,0.00008691,0.00006237,0.00004176,-0.00017721,-0
 .00009681,-0.00003121,0.00000362,0.00000104,-0.00000899,0.00000044,0.0
 0000040,-0.00000029,-0.00002366,0.00002039,-0.00008572,0.00005170,0.00
 013397,0.00009585,0.00092717,0.00088851,0.00018213,0.24470179,-0.01342
 413,-0.17596177,-0.20625208,0.01351081,0.16102821,0.00002097,-0.000008
 70,0.00005047,0.00000265,-0.00001568,0.00000059,0.00000168,0.00000971,
 -0.00000110,0.00000147,-0.00000099,0.00000010,-0.00000300,0.00000177,-
 0.00000061,-0.00000045,-0.00000089,-0.00000036,-0.00000996,0.00000683,
 -0.00000061,0.00001257,-0.00001609,0.00000213,-0.00000067,-0.00000048,
 -0.00000014,-0.00000144,0.00000452,-0.00000203,0.00008397,0.00000997,0
 .00000394,-0.00007466,-0.00002354,-0.00002092,-0.00014001,0.00001132,0
 .00002643,0.00001540,0.00000907,-0.00001494,0.00000405,-0.00000745,-0.
 00001365,0.00045442,0.00002362,0.00043926,0.00146696,-0.00057628,-0.00
 008408,0.00030872,-0.00025870,-0.00015156,0.00012063,-0.00029790,0.000
 09539,-0.00592335,-0.00023497,-0.00357866,-0.00944089,0.03111734,0.006
 24670,-0.00006370,-0.00013663,0.00005872,0.00119377,0.00163836,0.00073
 671,-0.00050173,-0.00088641,-0.00020375,-0.00022404,0.00030846,0.00098
 477,-0.05384783,0.04981062,0.00864271,-0.00066224,0.00180346,0.0005549
 1,0.00088118,-0.02855728,0.00207782,0.00088449,-0.00839246,-0.00364208
 ,-0.00098474,0.00136720,-0.00110402,-0.00026926,0.00020128,-0.00006225
 ,0.00046051,-0.00008463,-0.00012391,-0.00006212,-0.00027477,-0.0001042
 8,0.00000031,0.00000168,-0.00000031,-0.00001530,0.00000137,-0.00000790
 ,-0.00004783,-0.00001222,-0.00002561,0.00000605,0.00000019,0.00000116,
 0.06761251,0.00001971,-0.00001401,0.00004796,-0.00000195,-0.00001260,-
 0.00000137,0.00000174,0.00000767,0.00000011,0.00000128,-0.00000061,-0.
 00000017,-0.00000235,0.00000143,-0.00000072,-0.00000069,-0.00000087,-0
 .00000054,-0.00000461,0.00000644,-0.00000118,-0.00000672,-0.00001139,0
 .00000281,0.00000058,-0.00000009,-0.00000030,-0.00000035,0.00000196,-0
 .00000155,0.00002768,0.00000654,0.00001372,-0.00001311,-0.00002248,-0.
 00002376,-0.00013284,0.00002991,0.00001310,0.00001482,0.00000622,-0.00
 001373,0.00001926,-0.00000355,-0.00001468,0.00028841,-0.00014996,0.000
 67830,-0.00026500,0.00013848,0.00019363,-0.00012800,0.00007367,-0.0000
 0408,-0.00002332,0.00005925,-0.00006734,0.00079311,0.00109504,0.001137
 11,0.00306862,-0.00639962,-0.00136484,0.00011813,-0.00007329,-0.000005
 65,-0.00176937,0.00110513,-0.00020091,0.00010589,0.00062296,-0.0000989
 8,-0.00086217,0.00030047,0.00136473,0.04367061,-0.31298494,-0.03375460
 ,0.00014866,-0.00030672,-0.00016288,-0.00026051,-0.01644946,0.00169923
 ,0.00020111,-0.01011243,-0.00665010,0.00139201,0.00114091,-0.00038852,
 -0.00015492,0.00026539,-0.00048595,-0.00021749,0.00013753,0.00021407,-
 0.00004455,-0.00016892,-0.00009285,0.00000088,0.00000049,-0.00000080,-
 0.00001400,0.00000142,-0.00000862,-0.00001701,-0.00000518,-0.00001515,
 0.00000416,0.00000161,0.00000177,-0.04408273,0.34069427,-0.00003124,0.
 00001383,-0.00005672,0.00000769,-0.00000050,0.00001111,0.00000049,-0.0
 0000335,-0.00000148,-0.00000040,0.00000055,-0.00000031,0.00000110,-0.0
 0000082,0.00000126,-0.00000012,-0.00000106,0.00000062,0.00000135,-0.00
 000406,-0.00000800,-0.00000570,0.00000471,0.00000919,-0.00000160,0.000
 00048,0.00000106,0.00000168,-0.00000200,0.00000101,0.00010270,-0.00001
 411,-0.00005177,-0.00018029,0.00001595,0.00003083,0.00017520,-0.000063
 92,-0.00003516,-0.00002169,-0.00000406,0.00001750,-0.00001193,0.000003
 04,0.00001611,0.00018316,0.00006143,-0.00142757,0.00062254,0.00016262,
 0.00035571,0.00009538,-0.00007333,-0.00010634,-0.00017667,0.00020022,0
 .00014785,-0.00172121,-0.00019419,-0.00039952,-0.00260413,0.01124718,0
 .00302029,-0.00006222,-0.00014672,0.00000159,0.00116147,-0.00013636,0.
 00066632,-0.00008030,-0.00017310,0.00020263,-0.00035925,0.00229700,-0.
 00134838,0.00824760,-0.04643005,-0.06174293,-0.00019165,0.00048213,0.0
 0028803,0.00084184,0.02650830,-0.00213769,0.00871034,-0.03969980,-0.00
 161589,-0.00613738,0.00289850,-0.00453023,-0.00057277,0.00099987,0.000
 27042,0.00018560,0.00023721,-0.00017051,0.00007387,0.00013951,0.000204
 86,-0.00000242,0.00000343,0.00000054,0.00001300,0.00000120,0.00001363,
 -0.00005419,-0.00000078,-0.00000093,-0.00000015,-0.00000290,-0.0000062
 4,-0.01115907,0.03801613,0.06837289,-0.00010857,0.00033878,-0.00023779
 ,-0.00000942,0.00006255,0.00004775,-0.00000553,-0.00003218,-0.00002327
 ,0.00000430,0.00000815,0.00000403,0.00001597,-0.00001121,0.00000712,0.
 00000384,0.00000379,0.00000851,-0.00009980,-0.00004267,-0.00007441,0.0
 0011353,0.00029271,0.00036979,0.00002659,0.00000625,0.00002579,0.00003
 318,-0.00001781,0.00002667,0.00010732,-0.00008946,-0.00028192,-0.00002
 856,0.00002325,0.00067414,-0.00011757,0.00032995,0.00069259,0.00013023
 ,-0.00004457,0.00004502,-0.00125282,-0.00075654,0.00006912,0.00488384,
 -0.00479711,-0.00717093,-0.00104414,0.00009400,-0.00051366,-0.00006996
 ,-0.00015456,0.00002433,-0.00005898,-0.00012265,-0.00004566,0.00014674
 ,0.00010674,-0.00009017,-0.00039172,-0.00060144,0.00205085,0.00011022,
 0.00010555,-0.00005830,-0.00021711,-0.00006151,-0.00053593,-0.00002506
 ,-0.00006686,0.00001935,0.00067244,0.00028011,0.00050258,-0.01129279,0
 .01399541,0.02138758,0.00001091,-0.00003601,-0.00000042,-0.06806554,0.
 05328996,0.07707791,-0.00357817,-0.00231121,-0.00055935,0.00089343,0.0
 0134466,-0.00212358,-0.00006338,-0.00009919,0.00015622,-0.00001090,-0.
 00012979,0.00001757,-0.00025684,-0.00117402,0.00006398,-0.00002329,0.0
 0000035,-0.00000280,0.00014685,-0.00001419,0.00010542,0.00002187,0.000
 05238,0.00013704,-0.00003336,-0.00001159,-0.00002792,0.00209307,0.0006
 9863,-0.00060130,0.08337402,-0.00009539,0.00015119,-0.00020185,-0.0000
 0390,0.00006771,0.00001541,-0.00000724,-0.00004006,-0.00000606,-0.0000
 0539,0.00000269,0.00000149,0.00001230,-0.00000663,0.00000334,0.0000022
 8,0.00000496,0.00000378,0.00003292,-0.00001355,-0.00000610,-0.00001126
 ,0.00021106,-0.00031958,-0.00000856,0.00000581,-0.00000170,-0.00000197
 ,-0.00001028,0.00000184,-0.00015789,-0.00002281,-0.00005577,0.00027481
 ,0.00009052,0.00017456,0.00000761,-0.00020297,0.00011617,-0.00000731,-
 0.00006338,0.00001107,-0.00106969,-0.00039931,0.00037948,0.00029778,-0
 .00188338,-0.00180283,0.00000656,-0.00001245,-0.00027624,0.00010373,0.
 00023425,-0.00005648,0.00007983,0.00002152,-0.00003427,0.00006389,-0.0
 0035842,0.00002954,0.00023110,-0.00096125,0.00099594,0.00003992,0.0000
 1025,0.00000623,-0.00025485,0.00016082,-0.00012926,0.00000410,-0.00002
 737,-0.00000756,0.00023214,-0.00003345,0.00225826,-0.00867604,0.012126
 88,0.01943241,0.00005023,0.00010431,-0.00008556,0.07696278,-0.19856360
 ,-0.17423782,-0.00414837,-0.00181169,0.00106384,0.00039949,0.00049580,
 0.00008652,-0.00013792,-0.00019650,0.00012862,-0.00009737,-0.00010734,
 -0.00000359,-0.00047494,-0.00058949,-0.00020984,-0.00000390,-0.0000046
 2,0.00000112,0.00008307,-0.00001426,0.00005519,0.00012002,0.00003249,0
 .00009064,-0.00002025,-0.00000648,-0.00000563,-0.00068331,0.00116243,0
 .00134540,-0.07165714,0.20925735,-0.00003528,0.00013306,-0.00028425,-0
 .00000011,0.00005203,0.00003076,-0.00000331,-0.00002733,-0.00001131,-0
 .00000050,0.00000421,0.00000241,0.00001088,-0.00000775,0.00000453,0.00
 000074,0.00000374,0.00000343,-0.00002629,-0.00001919,-0.00003957,0.000
 07927,0.00007874,0.00006579,0.00000162,0.00000741,0.00000626,0.0000162
 4,-0.00001130,0.00001070,-0.00024446,-0.00004293,-0.00006563,0.0002353
 9,0.00007682,0.00027381,0.00049456,0.00015797,0.00022291,0.00006439,-0
 .00002771,0.00001597,-0.00060497,0.00005015,0.00030579,0.00049400,-0.0
 0302165,-0.00432987,-0.00006450,-0.00014688,0.00010661,-0.00005037,-0.
 00023864,0.00002318,-0.00011950,-0.00003227,0.00006476,-0.00016881,0.0
 0025017,-0.00006429,-0.00025263,0.00014238,0.00021716,-0.00003538,-0.0
 0001387,0.00002924,-0.00008868,0.00005089,-0.00002887,0.00001953,0.000
 00610,0.00000889,-0.00011329,-0.00012787,-0.00134006,0.00275235,-0.010
 38459,-0.01557185,-0.00009312,0.00000807,0.00005866,0.10821719,-0.1795
 7050,-0.28915194,0.00243022,0.00150393,-0.00182195,0.00029859,0.000269
 58,-0.00027416,0.00017005,0.00011316,-0.00002971,-0.00006254,-0.000013
 84,0.00001723,0.00002083,0.00001007,0.00006392,-0.00000132,-0.00000285
 ,-0.00000092,0.00009328,-0.00001356,0.00006737,0.00013146,0.00003252,0
 .00009033,-0.00002292,-0.00000636,-0.00001072,-0.00060683,-0.00027921,
 0.00101682,-0.10570687,0.18003857,0.29534855,-0.00010535,0.00000808,-0
 .00018855,0.00004204,0.00001255,0.00001922,-0.00000645,-0.00002343,0.0
 0000026,-0.00000556,0.00000259,-0.00000111,0.00000642,-0.00000321,0.00
 000374,0.00000309,-0.00000026,0.00000352,0.00002507,0.00001025,0.00001
 506,0.00003780,-0.00007905,-0.00000780,0.00000212,-0.00000031,0.000001
 18,-0.00001568,-0.00000079,-0.00000080,0.00027682,-0.00005163,-0.00018
 632,-0.00069716,-0.00036691,-0.00030882,0.00028190,-0.00042827,-0.0000
 3644,-0.00028000,-0.00000775,0.00011875,0.00010376,0.00009199,-0.00007
 226,-0.00590372,0.00609235,-0.00524274,-0.00069166,-0.00065789,-0.0007
 4430,-0.00136745,0.00221145,0.00062075,0.00049522,0.00012357,-0.000299
 13,-0.00073048,-0.00095098,0.00063201,0.00031485,-0.00171807,0.0007349
 9,0.00016264,0.00012966,-0.00010664,-0.00011823,-0.00002072,-0.0002896
 2,0.00010067,0.00025022,0.00001372,-0.00028546,0.00022342,0.00093418,0
 .01153792,-0.02838415,0.01201617,0.00063133,0.00023408,-0.00036526,-0.
 12177386,0.16141915,-0.05751674,-0.00082414,-0.00109930,-0.00106347,0.
 00048380,-0.00056751,-0.00008231,-0.00008976,0.00005090,0.00003162,0.0
 0005763,0.00007738,0.00002010,0.00049921,0.00160617,0.00083295,-0.0000
 0425,0.00000752,0.00000602,0.00003365,-0.00000293,0.00004019,-0.000144
 85,0.00000824,0.00001527,-0.00000887,0.00000675,-0.00001778,-0.0033521
 4,-0.00257359,0.00355066,-0.00603486,0.00851811,-0.00722893,0.12734401
 ,0.00006561,-0.00002071,0.00003601,0.00001885,-0.00003329,-0.00000418,
 0.00000310,0.00001014,0.00000751,-0.00000258,-0.00000325,-0.00000251,-
 0.00000545,0.00000419,-0.00000067,0.00000101,-0.00000314,-0.00000106,0
 .00002879,0.00002536,0.00002450,0.00003179,-0.00007927,-0.00000223,0.0
 0000146,-0.00000896,0.00000025,-0.00001913,0.00000797,-0.00000505,0.00
 046392,-0.00000898,-0.00013702,-0.00080767,-0.00041502,-0.00027388,-0.
 00014430,-0.00022208,0.00019620,-0.00014894,0.00006592,0.00006529,0.00
 009191,-0.00000406,-0.00006496,-0.00107901,0.00507001,-0.00128881,-0.0
 0109644,-0.00045316,-0.00073363,0.00096517,-0.00103831,-0.00022581,-0.
 00007253,-0.00018610,-0.00002183,0.00002690,0.00160032,-0.00036350,0.0
 0198064,0.00175688,-0.00035675,0.00016094,0.00017376,-0.00008503,0.000
 58436,-0.00064400,-0.00028255,-0.00008269,0.00005186,0.00003547,0.0002
 0297,0.00010453,-0.00039436,0.00320732,-0.01594433,0.00849261,-0.00023
 941,-0.00022563,0.00020756,0.12987335,-0.30084825,0.12046517,-0.000404
 99,-0.00055210,0.00006537,0.00050918,-0.00035947,-0.00066854,-0.000025
 80,0.00004000,0.00001421,0.00019538,0.00020529,-0.00004436,0.00071592,
 -0.00019427,0.00071478,-0.00000126,0.00001002,0.00000362,-0.00002848,0
 .00000421,0.00000018,-0.00025807,-0.00001588,-0.00007375,0.00001205,0.
 00001139,-0.00000874,-0.00177469,-0.00014307,0.00231242,0.01119849,-0.
 01881074,0.01099874,-0.14414768,0.33107221,-0.00008396,0.00003786,-0.0
 0015422,0.00002100,0.00002618,0.00001717,-0.00000570,-0.00001965,-0.00
 000391,-0.00000151,0.00000289,0.00000021,0.00000744,-0.00000390,0.0000
 0306,0.00000127,0.00000077,0.00000241,-0.00000137,-0.00000526,-0.00000
 909,0.00000535,0.00001944,0.00000542,0.00000494,0.00000025,0.00000354,
 0.00000117,-0.00000635,0.00000433,0.00004665,-0.00004270,-0.00011741,-
 0.00032696,-0.00024322,-0.00015497,0.00033706,-0.00028055,-0.00012735,
 -0.00008913,0.00001235,0.00010959,-0.00005946,-0.00003986,0.00003354,-
 0.00544744,0.00402728,-0.00372868,0.00003549,-0.00032307,-0.00010143,0
 .00051954,-0.00114422,0.00013586,-0.00015181,-0.00015068,0.00007072,0.
 00032696,0.00087769,-0.00025563,-0.00109888,0.00019108,0.00121913,-0.0
 0001723,0.00001455,0.00000203,-0.00013183,0.00004950,-0.00020966,-0.00
 003292,-0.00008023,0.00000504,-0.00006616,-0.00036494,-0.00085620,-0.0
 0924213,0.01492741,-0.00886380,-0.00039951,-0.00035485,0.00017597,-0.0
 5598126,0.14654240,-0.12254001,0.00132250,0.00279855,-0.00069726,-0.00
 024208,-0.00086840,-0.00024356,0.00017776,-0.00006183,-0.00008306,-0.0
 0003592,-0.00002917,0.00002595,0.00093977,0.00160664,0.00039646,-0.000
 00358,0.00000196,0.00000305,0.00003902,-0.00000114,0.00003683,-0.00002
 862,0.00002431,0.00003968,-0.00001489,0.00000303,-0.00001102,0.0009868
 5,0.00025583,-0.00101061,0.01454092,-0.02879928,0.01497000,0.05414866,
 -0.13860068,0.12190788\\0.00000015,-0.00000107,0.00000045,-0.00000050,
 -0.00000118,-0.00000010,-0.00000028,-0.00000188,-0.00000012,0.00000088
 ,-0.00000205,0.00000022,-0.00000075,-0.00000216,-0.00000014,-0.0000000
 5,-0.00000269,-0.00000013,0.00000007,-0.00000142,-0.00000060,-0.000000
 18,-0.00000085,0.00000039,-0.00000051,-0.00000062,0.00000016,-0.000001
 12,-0.00000111,-0.00000017,-0.00000064,-0.00000227,-0.00000060,0.00000
 149,-0.00000070,-0.00000089,0.00000141,-0.00000101,0.00000051,0.000000
 71,-0.00000050,0.00000051,0.00000072,-0.00000174,0.00000039,-0.0000008
 9,0.00000193,0.00000048,-0.00000009,0.00000127,0.00000008,0.00000051,0
 .00000153,0.00000029,0.00000087,0.00000163,0.00000015,0.00000070,0.000
 00190,-0.00000007,0.,0.00000158,-0.00000004,-0.00000048,0.00000192,-0.
 00000005,-0.00000051,0.00000190,-0.00000020,-0.00000104,0.00000180,-0.
 00000017,-0.00000043,0.00000157,-0.00000014,-0.00000067,0.00000085,0.0
 0000001,0.00000059,0.00000196,0.00000006,0.00000090,0.00000074,-0.0000
 0176,-0.00000063,0.00000022,0.00000102,0.00000053,0.00000043,0.0000010
 7,-0.00000021,0.00000071,-0.00000002,-0.00000038,0.00000241,0.,0.00000
 078,-0.00000011,0.00000025,-0.00000033,-0.00000121,0.00000019,0.000000
 41,-0.00000073,0.00000029,0.00000005,-0.00000104,-0.00000009,-0.000000
 07,-0.00000219,0.,-0.00000111,0.00000103,0.00000053,-0.00000052,0.0000
 0047,-0.00000117,0.00000065,0.00000069,-0.00000060\\\@


 THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE

                                       -- BERTRAND RUSSELL
 Job cpu time:      14 days 17 hours 46 minutes 40.8 seconds.
 File lengths (MBytes):  RWF=   2875 Int=      0 D2E=      0 Chk=     47 Scr=      2
 Normal termination of Gaussian 09 at Tue Aug  3 17:10:50 2021.
